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


IBS-ZINC02153269

 MMsINC code: MMs01796311
Type: Ionized
Formula: C21H26NO6-
SMILES:   O1c2c(ccc(OC(C(=O)NC(CCCC)C(=O)[O-])C)c2)C(=CC1=O)CCC
InChI:   InChI=1/C21H27NO6/c1-4-6-8-17(21(25)26)22-20(24)13(3)27-15-9-10-16-14(7-5-2)11-19(23)28-18(16)12-15/h9-13,17H,4-8H2,1-3H3,(H,22,24)(H,25,26)/p-1/t13-,17-/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)=76.2692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.44 g/mol  logS: -6.49771  SlogP: 1.9813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688132  Sterimol/B1: 2.38276  Sterimol/B2: 4.35261  Sterimol/B3: 4.67091
  Sterimol/B4: 9.39293  Sterimol/L: 18.4752 
 
 Surface and Volume Properties
  Accessible surface: 702.954  Positive charged surface: 434.488  Negative charged surface: 268.466  Volume: 378.75
  Hydrophobic surface: 458.775  Hydrophilic surface: 244.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01796310
IBS-ZINC02153269