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


IBS-ZINC06624157

 MMsINC code: MMs01958139
Type: Ionized
Formula: C20H29N2O5-
SMILES:   O1CCC(CC1)(CNC(=O)NC(CC(C)C)C(=O)[O-])c1ccc(OC)cc1
InChI:   InChI=1/C20H30N2O5/c1-14(2)12-17(18(23)24)22-19(25)21-13-20(8-10-27-11-9-20)15-4-6-16(26-3)7-5-15/h4-7,14,17H,8-13H2,1-3H3,(H,23,24)(H2,21,22,25)/p-1/t17-/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)=47.3863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.461 g/mol  logS: -3.74393  SlogP: 1.2072  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107819  Sterimol/B1: 2.39369  Sterimol/B2: 5.80247  Sterimol/B3: 6.09108
  Sterimol/B4: 6.88188  Sterimol/L: 15.322 
 
 Surface and Volume Properties
  Accessible surface: 658.195  Positive charged surface: 474.775  Negative charged surface: 183.42  Volume: 374.125
  Hydrophobic surface: 493.121  Hydrophilic surface: 165.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01958138
IBS-ZINC06624157