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PUBCHEM-ZINC03122337

 MMsINC code: MMs02996861
Type: Ionized
Formula: C16H9Cl3O4-2
SMILES:   ClC(Cl)(Cl)C(c1ccc(cc1)C(=O)[O-])c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C16H11Cl3O4/c17-16(18,19)13(9-1-5-11(6-2-9)14(20)21)10-3-7-12(8-4-10)15(22)23/h1-8,13H,(H,20,21)(H,22,23)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.603 g/mol  logS: -5.92983  SlogP: 2.3356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164851  Sterimol/B1: 3.21454  Sterimol/B2: 4.10072  Sterimol/B3: 4.66337
  Sterimol/B4: 6.14414  Sterimol/L: 15.0271 
 
 Surface and Volume Properties
  Accessible surface: 536.044  Positive charged surface: 160.775  Negative charged surface: 375.27  Volume: 299
  Hydrophobic surface: 213.648  Hydrophilic surface: 322.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs02996860
PUBCHEM-ZINC03122337