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PUBCHEM-ZINC06093135

 MMsINC code: MMs03539343
Type: Neutral
Formula: C14H9Cl3O3
SMILES:   Clc1cc(Cl)ccc1C(Oc1ccc(Cl)cc1)C(O)=O
InChI:   InChI=1/C14H9Cl3O3/c15-8-1-4-10(5-2-8)20-13(14(18)19)11-6-3-9(16)7-12(11)17/h1-7,13H,(H,18,19)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.582 g/mol  logS: -5.40187  SlogP: 4.947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872157  Sterimol/B1: 3.20893  Sterimol/B2: 3.71618  Sterimol/B3: 4.37846
  Sterimol/B4: 4.77112  Sterimol/L: 16.2754 
 
 Surface and Volume Properties
  Accessible surface: 513.931  Positive charged surface: 174.805  Negative charged surface: 339.126  Volume: 267
  Hydrophobic surface: 438.394  Hydrophilic surface: 75.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs03539344
PUBCHEM-ZINC06093135