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PUBCHEM-ZINC05344495

 MMsINC code: MMs03245247
Type: Neutral
Formula: C16H12Cl2O3
SMILES:   Clc1ccc(cc1)C(CC(=O)c1ccc(Cl)cc1)C(O)=O
InChI:   InChI=1/C16H12Cl2O3/c17-12-5-1-10(2-6-12)14(16(20)21)9-15(19)11-3-7-13(18)8-4-11/h1-8,14H,9H2,(H,20,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.175 g/mol  logS: -4.74006  SlogP: 4.4346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811567  Sterimol/B1: 2.37544  Sterimol/B2: 4.57494  Sterimol/B3: 4.65265
  Sterimol/B4: 4.65641  Sterimol/L: 16.9322 
 
 Surface and Volume Properties
  Accessible surface: 530.068  Positive charged surface: 225.028  Negative charged surface: 305.04  Volume: 279.125
  Hydrophobic surface: 434.958  Hydrophilic surface: 95.11
 
 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


MMs03245248
PUBCHEM-ZINC05344495