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CHEMBRIDGE-ZINC03959407

 MMsINC code: MMs00757921
Type: Neutral
Formula: C17H15Cl2NO3
SMILES:   Clc1cc(Cl)ccc1C(=O)Nc1cc(ccc1)C(OCCC)=O
InChI:   InChI=1/C17H15Cl2NO3/c1-2-8-23-17(22)11-4-3-5-13(9-11)20-16(21)14-7-6-12(18)10-15(14)19/h3-7,9-10H,2,8H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.217 g/mol  logS: -5.73416  SlogP: 4.8125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161646  Sterimol/B1: 2.58557  Sterimol/B2: 3.42639  Sterimol/B3: 3.61262
  Sterimol/B4: 7.10006  Sterimol/L: 20.07 
 
 Surface and Volume Properties
  Accessible surface: 602.796  Positive charged surface: 302.268  Negative charged surface: 300.528  Volume: 309.25
  Hydrophobic surface: 513.828  Hydrophilic surface: 88.968
 
 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.