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NCID-ZINC01616952

 MMsINC code: MMs02266265
Type: Neutral
Formula: C8H7NO2
SMILES:   o1nc(c2c1cccc2O)C
InChI:   InChI=1/C8H7NO2/c1-5-8-6(10)3-2-4-7(8)11-9-5/h2-4,10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.149 g/mol  logS: -1.82935  SlogP: 1.84182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264927  Sterimol/B1: 2.20755  Sterimol/B2: 2.52422  Sterimol/B3: 3.87308
  Sterimol/B4: 4.23141  Sterimol/L: 10.2135 
 
 Surface and Volume Properties
  Accessible surface: 316.133  Positive charged surface: 169.88  Negative charged surface: 141.127  Volume: 137.75
  Hydrophobic surface: 249.006  Hydrophilic surface: 67.127
 
 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.