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ENAMINE-ZINC03346360

 MMsINC code: MMs01386570
Type: Neutral
Formula: C13H8ClNO2
SMILES:   Clc1cc2c(noc2-c2ccc(O)cc2)cc1
InChI:   InChI=1/C13H8ClNO2/c14-9-3-6-12-11(7-9)13(17-15-12)8-1-4-10(16)5-2-8/h1-7,16H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.665 g/mol  logS: -4.64543  SlogP: 3.8538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384456  Sterimol/B1: 2.4637  Sterimol/B2: 2.98538  Sterimol/B3: 3.30576
  Sterimol/B4: 6.31813  Sterimol/L: 13.5254 
 
 Surface and Volume Properties
  Accessible surface: 435.759  Positive charged surface: 185.208  Negative charged surface: 245.803  Volume: 212.75
  Hydrophobic surface: 345.905  Hydrophilic surface: 89.854
 
 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.