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ACROSORGANICS-ZINC00066043

 MMsINC code: MMs00003650
Type: Neutral
Formula: C9H7NO2
SMILES:   Oc1cc(O)nc2c1cccc2
InChI:   InChI=1/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.16 g/mol  logS: -1.56078  SlogP: 1.646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126772  Sterimol/B1: 2.12472  Sterimol/B2: 2.31098  Sterimol/B3: 3.89008
  Sterimol/B4: 4.63921  Sterimol/L: 10.1 
 
 Surface and Volume Properties
  Accessible surface: 334.919  Positive charged surface: 185.145  Negative charged surface: 144.239  Volume: 147.75
  Hydrophobic surface: 202.559  Hydrophilic surface: 132.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.