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PUBCHEM-ZINC05162153

 MMsINC code: MMs03217619
Type: Neutral
Formula: C12H11NO
SMILES:   OC1Cc2c3c1ccc(N)c3ccc2
InChI:   InChI=1/C12H11NO/c13-10-5-4-9-11(14)6-7-2-1-3-8(10)12(7)9/h1-5,11,14H,6,13H2/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=68.4298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.226 g/mol  logS: -2.93853  SlogP: 2.10697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374954  Sterimol/B1: 2.49886  Sterimol/B2: 2.64623  Sterimol/B3: 2.67114
  Sterimol/B4: 7.36405  Sterimol/L: 10.5244 
 
 Surface and Volume Properties
  Accessible surface: 373.124  Positive charged surface: 228.77  Negative charged surface: 133.283  Volume: 181.25
  Hydrophobic surface: 271.968  Hydrophilic surface: 101.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.