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ASINEX-ZINC04169237

 MMsINC code: MMs00314059
Type: Neutral
Formula: C15H15NO2
SMILES:   OC(=O)c1c2CCCc2nc2c1cc(cc2)CC
InChI:   InChI=1/C15H15NO2/c1-2-9-6-7-13-11(8-9)14(15(17)18)10-4-3-5-12(10)16-13/h6-8H,2-5H2,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.29 g/mol  logS: -3.50555  SlogP: 2.98401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559903  Sterimol/B1: 2.13694  Sterimol/B2: 3.94215  Sterimol/B3: 4.99212
  Sterimol/B4: 5.12595  Sterimol/L: 13.989 
 
 Surface and Volume Properties
  Accessible surface: 462.306  Positive charged surface: 291.646  Negative charged surface: 165.481  Volume: 237.625
  Hydrophobic surface: 337.645  Hydrophilic surface: 124.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00314060
ASINEX-ZINC04169237