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NCID-ZINC01719215

 MMsINC code: MMs02344397
Type: Ionized
Formula: C8H2Cl5O3-
SMILES:   Clc1c(OCC(=O)[O-])c(Cl)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C8H3Cl5O3/c9-3-4(10)6(12)8(7(13)5(3)11)16-1-2(14)15/h1H2,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.366 g/mol  logS: -5.363  SlogP: 3.0823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373405  Sterimol/B1: 2.1115  Sterimol/B2: 3.05199  Sterimol/B3: 4.7715
  Sterimol/B4: 4.77781  Sterimol/L: 12.4659 
 
 Surface and Volume Properties
  Accessible surface: 428.366  Positive charged surface: 85.0078  Negative charged surface: 343.358  Volume: 214.625
  Hydrophobic surface: 330.233  Hydrophilic surface: 98.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02344396
NCID-ZINC01719215