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NCID-ZINC01719612

 MMsINC code: MMs02344749
Type: Ionized
Formula: C10H5Cl4O3-
SMILES:   Clc1c(C(=O)CC)c(C(=O)[O-])c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C10H6Cl4O3/c1-2-3(15)4-5(10(16)17)7(12)9(14)8(13)6(4)11/h2H2,1H3,(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=35.3221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.959 g/mol  logS: -5.06593  SlogP: 3.2564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083179  Sterimol/B1: 2.69156  Sterimol/B2: 3.7784  Sterimol/B3: 4.77923
  Sterimol/B4: 5.03773  Sterimol/L: 12.3715 
 
 Surface and Volume Properties
  Accessible surface: 432.603  Positive charged surface: 108.139  Negative charged surface: 324.464  Volume: 227.875
  Hydrophobic surface: 322.63  Hydrophilic surface: 109.973
 
 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:


MMs02344748
NCID-ZINC01719612