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NCID-ZINC01703933

 MMsINC code: MMs02332880
Type: Ionized
Formula: C15H15Cl4O4-
SMILES:   Clc1c(C(=O)[O-])c(C(OCC(CC(C)C)C)=O)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C15H16Cl4O4/c1-6(2)4-7(3)5-23-15(22)9-8(14(20)21)10(16)12(18)13(19)11(9)17/h6-7H,4-5H2,1-3H3,(H,20,21)/p-1/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.093 g/mol  logS: -7.21003  SlogP: 4.5027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872211  Sterimol/B1: 3.88894  Sterimol/B2: 3.96172  Sterimol/B3: 4.56656
  Sterimol/B4: 5.78587  Sterimol/L: 16.7568 
 
 Surface and Volume Properties
  Accessible surface: 587.266  Positive charged surface: 235.589  Negative charged surface: 351.678  Volume: 324
  Hydrophobic surface: 448.205  Hydrophilic surface: 139.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02332879
NCID-ZINC01703933