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NCID-ZINC01848241

 MMsINC code: MMs02371279
Type: Neutral
Formula: C12H13NO2
SMILES:   OC(=O)Cc1c2c([nH]c1)c(ccc2C)C
InChI:   InChI=1/C12H13NO2/c1-7-3-4-8(2)12-11(7)9(6-13-12)5-10(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)=39.7441 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: 0.0794933  Sterimol/B1: 2.42271  Sterimol/B2: 2.54508  Sterimol/B3: 3.8214
  Sterimol/B4: 6.79301  Sterimol/L: 12.0966 
 
 Surface and Volume Properties
  Accessible surface: 403.255  Positive charged surface: 239.198  Negative charged surface: 160.532  Volume: 201.625
  Hydrophobic surface: 279.056  Hydrophilic surface: 124.199
 
 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


MMs02371280
NCID-ZINC01848241