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PUBCHEM-ZINC00441081

 MMsINC code: MMs02683762
Type: Neutral
Formula: C15H11NO2
SMILES:   o1nc(cc1-c1ccccc1O)-c1ccccc1
InChI:   InChI=1/C15H11NO2/c17-14-9-5-4-8-12(14)15-10-13(16-18-15)11-6-2-1-3-7-11/h1-10,17H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.258 g/mol  logS: -4.45964  SlogP: 3.7142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259631  Sterimol/B1: 2.57768  Sterimol/B2: 3.00072  Sterimol/B3: 3.46351
  Sterimol/B4: 4.59876  Sterimol/L: 15.4539 
 
 Surface and Volume Properties
  Accessible surface: 465.808  Positive charged surface: 240.822  Negative charged surface: 224.986  Volume: 230
  Hydrophobic surface: 394.391  Hydrophilic surface: 71.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.