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APOLLO-ZINC00166945

 MMsINC code: MMs00048226
Type: Neutral
Formula: C11H9ClN2O2
SMILES:   Clc1nccc(c1)C(=O)NCc1occc1
InChI:   InChI=1/C11H9ClN2O2/c12-10-6-8(3-4-13-10)11(15)14-7-9-2-1-5-16-9/h1-6H,7H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.658 g/mol  logS: -2.83789  SlogP: 2.5244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473654  Sterimol/B1: 2.98649  Sterimol/B2: 3.49869  Sterimol/B3: 4.84792
  Sterimol/B4: 4.85572  Sterimol/L: 13.6566 
 
 Surface and Volume Properties
  Accessible surface: 445.02  Positive charged surface: 209.668  Negative charged surface: 235.352  Volume: 207
  Hydrophobic surface: 358.967  Hydrophilic surface: 86.053
 
 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.