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PUBCHEM-ZINC05934536

 MMsINC code: MMs03452275
Type: Neutral
Formula: C9H7NO2
SMILES:   o1nc(O)cc1-c1ccccc1
InChI:   InChI=1/C9H7NO2/c11-9-6-8(12-10-9)7-4-2-1-3-5-7/h1-6H,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.16 g/mol  logS: -2.37572  SlogP: 2.0472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00439006  Sterimol/B1: 2.097  Sterimol/B2: 2.29586  Sterimol/B3: 3.57393
  Sterimol/B4: 3.9872  Sterimol/L: 11.9688 
 
 Surface and Volume Properties
  Accessible surface: 345.857  Positive charged surface: 169.267  Negative charged surface: 176.59  Volume: 150.125
  Hydrophobic surface: 245.221  Hydrophilic surface: 100.636
 
 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.