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ACROSORGANICS-ZINC00155146

 MMsINC code: MMs00005059
Type: Neutral
Formula: C13H11NO
SMILES:   O=C(c1ccc(N)cc1)c1ccccc1
InChI:   InChI=1/C13H11NO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.237 g/mol  logS: -3.17857  SlogP: 2.4998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276905  Sterimol/B1: 2.60317  Sterimol/B2: 2.7349  Sterimol/B3: 3.00977
  Sterimol/B4: 5.32152  Sterimol/L: 13.0783 
 
 Surface and Volume Properties
  Accessible surface: 403.981  Positive charged surface: 229.374  Negative charged surface: 174.607  Volume: 199.125
  Hydrophobic surface: 307.709  Hydrophilic surface: 96.272
 
 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.