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ENAMINE-ZINC05798203

 MMsINC code: MMs01640466
Type: Neutral
Formula: C13H9ClN2O3
SMILES:   Clc1cc(ncc1)C(=O)Nc1cc2OCOc2cc1
InChI:   InChI=1/C13H9ClN2O3/c14-8-3-4-15-10(5-8)13(17)16-9-1-2-11-12(6-9)19-7-18-11/h1-6H,7H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.679 g/mol  logS: -2.93904  SlogP: 2.716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168528  Sterimol/B1: 2.33276  Sterimol/B2: 2.42758  Sterimol/B3: 3.20824
  Sterimol/B4: 6.20054  Sterimol/L: 15.3594 
 
 Surface and Volume Properties
  Accessible surface: 477.6  Positive charged surface: 269.428  Negative charged surface: 208.172  Volume: 234.125
  Hydrophobic surface: 363.642  Hydrophilic surface: 113.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.