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CHEMDIV-ZINC02470936

 MMsINC code: MMs00879211
Type: Neutral
Formula: C12H13NO2
SMILES:   Oc1c2nc(ccc2c(cc1C)C)CO
InChI:   InChI=1/C12H13NO2/c1-7-5-8(2)12(15)11-10(7)4-3-9(6-14)13-11/h3-5,14-15H,6H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.241 g/mol  logS: -2.1698  SlogP: 2.31594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246606  Sterimol/B1: 1.969  Sterimol/B2: 2.37149  Sterimol/B3: 2.501
  Sterimol/B4: 7.41086  Sterimol/L: 12.7953 
 
 Surface and Volume Properties
  Accessible surface: 412.562  Positive charged surface: 277.338  Negative charged surface: 129.914  Volume: 201.125
  Hydrophobic surface: 298.833  Hydrophilic surface: 113.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.