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PUBCHEM-ZINC01257621

 MMsINC code: MMs02791770
Type: Neutral
Formula: C14H11NO2
SMILES:   OCc1cc(ccc1)-c1ccccc1N=C=O
InChI:   InChI=1/C14H11NO2/c16-9-11-4-3-5-12(8-11)13-6-1-2-7-14(13)15-10-17/h1-8,16H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.247 g/mol  logS: -3.51259  SlogP: 3.0796  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102055  Sterimol/B1: 2.48355  Sterimol/B2: 2.62159  Sterimol/B3: 4.15794
  Sterimol/B4: 6.9407  Sterimol/L: 12.383 
 
 Surface and Volume Properties
  Accessible surface: 440.966  Positive charged surface: 252.128  Negative charged surface: 184.412  Volume: 220.875
  Hydrophobic surface: 300.356  Hydrophilic surface: 140.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.