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PUBCHEM-ZINC05425047

 MMsINC code: MMs03266321
Type: Neutral
Formula: C10H9NO
SMILES:   O=C1Nc2cc(ccc2C=C1)C
InChI:   InChI=1/C10H9NO/c1-7-2-3-8-4-5-10(12)11-9(8)6-7/h2-6H,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.188 g/mol  logS: -2.68911  SlogP: 1.96032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123427  Sterimol/B1: 2.10385  Sterimol/B2: 2.51223  Sterimol/B3: 3.23393
  Sterimol/B4: 4.7883  Sterimol/L: 11.0595 
 
 Surface and Volume Properties
  Accessible surface: 346.257  Positive charged surface: 194.918  Negative charged surface: 151.339  Volume: 158.875
  Hydrophobic surface: 271.747  Hydrophilic surface: 74.51
 
 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.