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ASINEX-ZINC01577689

 MMsINC code: MMs00255339
Type: Neutral
Formula: C12H13NO2
SMILES:   OC(=O)Cc1c2c([nH]c1C)c(ccc2)C
InChI:   InChI=1/C12H13NO2/c1-7-4-3-5-9-10(6-11(14)15)8(2)13-12(7)9/h3-5,13H,6H2,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.241 g/mol  logS: -2.17951  SlogP: 2.41181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749409  Sterimol/B1: 3.07054  Sterimol/B2: 3.11384  Sterimol/B3: 3.68172
  Sterimol/B4: 5.88302  Sterimol/L: 11.8912 
 
 Surface and Volume Properties
  Accessible surface: 411.678  Positive charged surface: 248.216  Negative charged surface: 159.719  Volume: 200.25
  Hydrophobic surface: 303.815  Hydrophilic surface: 107.863
 
 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


MMs00255340
ASINEX-ZINC01577689