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CHEMBRIDGE-ZINC02865060

 MMsINC code: MMs00729127
Type: Neutral
Formula: C14H17Cl2NO4
SMILES:   Clc1cc(Cl)ccc1OCC(=O)NC(C(C)C)C(OC)=O
InChI:   InChI=1/C14H17Cl2NO4/c1-8(2)13(14(19)20-3)17-12(18)7-21-11-5-4-9(15)6-10(11)16/h4-6,8,13H,7H2,1-3H3,(H,17,18)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.199 g/mol  logS: -4.21533  SlogP: 2.686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061786  Sterimol/B1: 2.65546  Sterimol/B2: 3.89642  Sterimol/B3: 4.00115
  Sterimol/B4: 5.83806  Sterimol/L: 18.0749 
 
 Surface and Volume Properties
  Accessible surface: 570.262  Positive charged surface: 304.636  Negative charged surface: 265.626  Volume: 291.25
  Hydrophobic surface: 459.575  Hydrophilic surface: 110.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.