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NCID-ZINC01848242

 MMsINC code: MMs02371281
Type: Neutral
Formula: C12H13NO2
SMILES:   OC(=O)Cc1c2c([nH]c1)cc(cc2C)C
InChI:   InChI=1/C12H13NO2/c1-7-3-8(2)12-9(5-11(14)15)6-13-10(12)4-7/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)=37.0048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.241 g/mol  logS: -2.65349  SlogP: 2.41181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748601  Sterimol/B1: 3.17873  Sterimol/B2: 3.31623  Sterimol/B3: 4.10873
  Sterimol/B4: 5.17918  Sterimol/L: 12.3644 
 
 Surface and Volume Properties
  Accessible surface: 407.788  Positive charged surface: 243.526  Negative charged surface: 160.785  Volume: 199.375
  Hydrophobic surface: 274.01  Hydrophilic surface: 133.778
 
 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


MMs02371282
NCID-ZINC01848242