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NCID-ZINC00396295

 MMsINC code: MMs02215505
Type: Ionized
Formula: C9H3Cl4O4-
SMILES:   Clc1c(C(=O)[O-])c(C(OC)=O)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C9H4Cl4O4/c1-17-9(16)3-2(8(14)15)4(10)6(12)7(13)5(3)11/h1H3,(H,14,15)/p-1

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Potential Energy
Epot(MMFF94)=34.7096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.931 g/mol  logS: -4.93362  SlogP: 2.4503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074793  Sterimol/B1: 2.47773  Sterimol/B2: 3.90016  Sterimol/B3: 4.72391
  Sterimol/B4: 5.13631  Sterimol/L: 11.9808 
 
 Surface and Volume Properties
  Accessible surface: 431.273  Positive charged surface: 119.455  Negative charged surface: 311.818  Volume: 216.5
  Hydrophobic surface: 329.323  Hydrophilic surface: 101.95
 
 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:


MMs02215504
NCID-ZINC00396295