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CHEMBRIDGE-ZINC01152792

 MMsINC code: MMs00673019
Type: Neutral
Formula: C17H14Cl3NO4
SMILES:   Clc1cc(Cl)ccc1OC(C(OCC(=O)Nc1ccc(Cl)cc1)=O)C
InChI:   InChI=1/C17H14Cl3NO4/c1-10(25-15-7-4-12(19)8-14(15)20)17(23)24-9-16(22)21-13-5-2-11(18)3-6-13/h2-8,10H,9H2,1H3,(H,21,22)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=93.2384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.661 g/mol  logS: -6.36994  SlogP: 4.596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332985  Sterimol/B1: 2.43267  Sterimol/B2: 3.06482  Sterimol/B3: 5.26836
  Sterimol/B4: 5.75327  Sterimol/L: 21.2812 
 
 Surface and Volume Properties
  Accessible surface: 651.355  Positive charged surface: 276.635  Negative charged surface: 374.721  Volume: 334.75
  Hydrophobic surface: 547.103  Hydrophilic surface: 104.252
 
 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.