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PUBCHEM-ZINC01258432

 MMsINC code: MMs02792056
Type: Neutral
Formula: C13H11NO
SMILES:   O=Cc1cc(ccc1)-c1ccccc1N
InChI:   InChI=1/C13H11NO/c14-13-7-2-1-6-12(13)11-5-3-4-10(8-11)9-15/h1-9H,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.237 g/mol  logS: -3.53825  SlogP: 2.7483  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0713807  Sterimol/B1: 2.35184  Sterimol/B2: 2.4269  Sterimol/B3: 3.36329
  Sterimol/B4: 5.63484  Sterimol/L: 12.9038 
 
 Surface and Volume Properties
  Accessible surface: 403.38  Positive charged surface: 232.928  Negative charged surface: 166.552  Volume: 200.375
  Hydrophobic surface: 297.732  Hydrophilic surface: 105.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.