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


ASINEX-ZINC02729558

 MMsINC code: MMs00276884
Type: Ionized
Formula: C19H24NO5-
SMILES:   O(C(=O)c1ccc(NC(=O)C2CCCCC2C(=O)[O-])cc1)CCCC
InChI:   InChI=1/C19H25NO5/c1-2-3-12-25-19(24)13-8-10-14(11-9-13)20-17(21)15-6-4-5-7-16(15)18(22)23/h8-11,15-16H,2-7,12H2,1H3,(H,20,21)(H,22,23)/p-1/t15-,16+/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)=38.8951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.403 g/mol  logS: -4.36497  SlogP: 2.1383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442452  Sterimol/B1: 2.36703  Sterimol/B2: 4.27022  Sterimol/B3: 5.07425
  Sterimol/B4: 5.54515  Sterimol/L: 20.2788 
 
 Surface and Volume Properties
  Accessible surface: 638.377  Positive charged surface: 421.046  Negative charged surface: 217.331  Volume: 338.25
  Hydrophobic surface: 480.122  Hydrophilic surface: 158.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00276883
ASINEX-ZINC02729558