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ASINEX-ZINC01848248

 MMsINC code: MMs00259152
Type: Neutral
Formula: C13H15NO2
SMILES:   OC(=O)Cc1c2c([nH]c1C)cc(cc2C)C
InChI:   InChI=1/C13H15NO2/c1-7-4-8(2)13-10(6-12(15)16)9(3)14-11(13)5-7/h4-5,14H,6H2,1-3H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.268 g/mol  logS: -2.96688  SlogP: 2.72023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740068  Sterimol/B1: 3.25508  Sterimol/B2: 3.33938  Sterimol/B3: 4.63767
  Sterimol/B4: 4.96882  Sterimol/L: 11.9934 
 
 Surface and Volume Properties
  Accessible surface: 428.252  Positive charged surface: 262.673  Negative charged surface: 162.382  Volume: 218.25
  Hydrophobic surface: 318.163  Hydrophilic surface: 110.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00259153
ASINEX-ZINC01848248