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ACROSORGANICS-ZINC00164876

 MMsINC code: MMs00006308
Type: Neutral
Formula: C8H7NO
SMILES:   O=C=Nc1ccccc1C
InChI:   InChI=1/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.15 g/mol  logS: -1.47566  SlogP: 1.96232  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0282968  Sterimol/B1: 2.10179  Sterimol/B2: 2.25467  Sterimol/B3: 2.51218
  Sterimol/B4: 6.10488  Sterimol/L: 9.50048 
 
 Surface and Volume Properties
  Accessible surface: 314.846  Positive charged surface: 175.002  Negative charged surface: 139.844  Volume: 136.625
  Hydrophobic surface: 229.119  Hydrophilic surface: 85.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.