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PUBCHEM-ZINC02171947

 MMsINC code: MMs02880422
Type: Ionized
Formula: C9H3Cl4O3-
SMILES:   Clc1c(C(=O)C)c(C(=O)[O-])c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C9H4Cl4O3/c1-2(14)3-4(9(15)16)6(11)8(13)7(12)5(3)10/h1H3,(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.932 g/mol  logS: -4.86416  SlogP: 2.8663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110701  Sterimol/B1: 2.43207  Sterimol/B2: 4.07898  Sterimol/B3: 4.56666
  Sterimol/B4: 5.24593  Sterimol/L: 11.1081 
 
 Surface and Volume Properties
  Accessible surface: 413.087  Positive charged surface: 85.5983  Negative charged surface: 327.489  Volume: 209.5
  Hydrophobic surface: 312.016  Hydrophilic surface: 101.071
 
 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:


MMs02880421
PUBCHEM-ZINC02171947