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PUBCHEM-ZINC05161590

 MMsINC code: MMs03217038
Type: Neutral
Formula: C9H9NO2
SMILES:   Oc1cc2c(n(cc2)C)cc1O
InChI:   InChI=1/C9H9NO2/c1-10-3-2-6-4-8(11)9(12)5-7(6)10/h2-5,11-12H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.176 g/mol  logS: -0.84489  SlogP: 1.9487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225322  Sterimol/B1: 2.34047  Sterimol/B2: 2.50742  Sterimol/B3: 2.51556
  Sterimol/B4: 5.84345  Sterimol/L: 10.5547 
 
 Surface and Volume Properties
  Accessible surface: 347.635  Positive charged surface: 224.233  Negative charged surface: 117.838  Volume: 155.5
  Hydrophobic surface: 232.019  Hydrophilic surface: 115.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.