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PUBCHEM-ZINC00436656

 MMsINC code: MMs02683454
Type: Neutral
Formula: C9H7NO2
SMILES:   Oc1cc(O)cc2c1nccc2
InChI:   InChI=1/C9H7NO2/c11-7-4-6-2-1-3-10-9(6)8(12)5-7/h1-5,11-12H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.16 g/mol  logS: -1.24952  SlogP: 1.646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127405  Sterimol/B1: 2.097  Sterimol/B2: 2.33913  Sterimol/B3: 3.34352
  Sterimol/B4: 5.15577  Sterimol/L: 10.1717 
 
 Surface and Volume Properties
  Accessible surface: 337.062  Positive charged surface: 211.422  Negative charged surface: 120.104  Volume: 148
  Hydrophobic surface: 216.512  Hydrophilic surface: 120.55
 
 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.