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ACROSORGANICS-ZINC00332634

 MMsINC code: MMs00006730
Type: Neutral
Formula: C7H7NO
SMILES:   O=CNc1ccccc1
InChI:   InChI=1/C7H7NO/c9-6-8-7-4-2-1-3-5-7/h1-6H,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.139 g/mol  logS: -1.48325  SlogP: 1.2549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024822  Sterimol/B1: 2.36437  Sterimol/B2: 2.5542  Sterimol/B3: 3.52005
  Sterimol/B4: 4.15099  Sterimol/L: 10.0435 
 
 Surface and Volume Properties
  Accessible surface: 293.8  Positive charged surface: 181.478  Negative charged surface: 112.322  Volume: 122.25
  Hydrophobic surface: 210.98  Hydrophilic surface: 82.82
 
 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.