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ASINEX-ZINC04384238

 MMsINC code: MMs00328828
Type: Neutral
Formula: C12H13NO2
SMILES:   OC(=O)c1cc2c([nH]c(CC)c2C)cc1
InChI:   InChI=1/C12H13NO2/c1-3-10-7(2)9-6-8(12(14)15)4-5-11(9)13-10/h4-6,13H,3H2,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.241 g/mol  logS: -2.31981  SlogP: 2.73689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417715  Sterimol/B1: 2.07988  Sterimol/B2: 3.66475  Sterimol/B3: 4.22195
  Sterimol/B4: 4.49443  Sterimol/L: 13.8379 
 
 Surface and Volume Properties
  Accessible surface: 413.729  Positive charged surface: 256.297  Negative charged surface: 151.375  Volume: 200.375
  Hydrophobic surface: 271.179  Hydrophilic surface: 142.55
 
 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


MMs00328829
ASINEX-ZINC04384238