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NCID-ZINC01848243

 MMsINC code: MMs02371283
Type: Neutral
Formula: C12H13NO2
SMILES:   OC(=O)Cc1c2c([nH]c1)c(cc(c2)C)C
InChI:   InChI=1/C12H13NO2/c1-7-3-8(2)12-10(4-7)9(6-13-12)5-11(14)15/h3-4,6,13H,5H2,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.241 g/mol  logS: -2.34004  SlogP: 2.41181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750878  Sterimol/B1: 2.06718  Sterimol/B2: 2.71448  Sterimol/B3: 3.48595
  Sterimol/B4: 7.47386  Sterimol/L: 11.7808 
 
 Surface and Volume Properties
  Accessible surface: 419.287  Positive charged surface: 257.551  Negative charged surface: 158.073  Volume: 202.75
  Hydrophobic surface: 287.302  Hydrophilic surface: 131.985
 
 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


MMs02371284
NCID-ZINC01848243