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COMGENEX-ZINC06670737

 MMsINC code: MMs01177697
Type: Neutral
Formula: C13H13NO3
SMILES:   o1cccc1C(=O)N(Cc1occc1)C1CC1
InChI:   InChI=1/C13H13NO3/c15-13(12-4-2-8-17-12)14(10-5-6-10)9-11-3-1-7-16-11/h1-4,7-8,10H,5-6,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.251 g/mol  logS: -3.24844  SlogP: 2.9438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166559  Sterimol/B1: 2.33396  Sterimol/B2: 2.6561  Sterimol/B3: 4.60253
  Sterimol/B4: 7.6324  Sterimol/L: 11.4582 
 
 Surface and Volume Properties
  Accessible surface: 433.081  Positive charged surface: 242.344  Negative charged surface: 190.737  Volume: 220.5
  Hydrophobic surface: 354.156  Hydrophilic surface: 78.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.