logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ANALYTICONDISCOVERY-ZINC04221874

MMsINC code: MMs00030263

Type: Ionized
Formula: C26H36N3O9-
SMILES:   O(C)c1ccc(cc1)CC(NC(=O)C1(O)CC(NC(=O)CC2(CCCC2)CC(=O)[O-])C(
O)C(O)C1)C(=O)N
InChI:   InChI=1/C26H37N3O9/c1-38-16-6-4-15(5-7-16)10-17(23(27)35)29-24(36)26(37)11-18(22(34)19(30)12-26)28-20(31)13-25(14-21(32)33)8-2-3-9-25/h4-7,17-19,22,30,34,37H,2-3,8-14H2,1H3,(H2,27,35)(H,28,31)(H,29,36)(H,32,33)/p-1/t17-,18-,19+,22+,26-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  

This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=88.7606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.586 g/mol  logS: -4.21949  SlogP: -1.97023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113681  Sterimol/B1: 2.44222  Sterimol/B2: 3.6104  Sterimol/B3: 6.50145
  Sterimol/B4: 9.01913  Sterimol/L: 20.8276 
 
 Surface and Volume Properties
  Accessible surface: 826.599  Positive charged surface: 558.804  Negative charged surface: 267.795  Volume: 491.5
  Hydrophobic surface: 522.566  Hydrophilic surface: 304.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0

  search links for this molecule:  
   
Parent related molecule:


MMs00030262
ANALYTICONDISCOVERY-ZINC04221874