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IBS-ZINC00507533

 MMsINC code: MMs01742875
Type: Neutral
Formula: C10H9NO2
SMILES:   o1nc(OC)cc1-c1ccccc1
InChI:   InChI=1/C10H9NO2/c1-12-10-7-9(13-11-10)8-5-3-2-4-6-8/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.187 g/mol  logS: -2.78805  SlogP: 2.3502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00681169  Sterimol/B1: 2.37433  Sterimol/B2: 2.37576  Sterimol/B3: 3.69281
  Sterimol/B4: 3.699  Sterimol/L: 13.7051 
 
 Surface and Volume Properties
  Accessible surface: 373.848  Positive charged surface: 224.911  Negative charged surface: 148.937  Volume: 170.125
  Hydrophobic surface: 332.057  Hydrophilic surface: 41.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.