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ENAMINE-ZINC03330714

 MMsINC code: MMs01376502
Type: Tautomer
Formula: C12H8Cl2O3
SMILES:   Clc1ccc(Cl)cc1-c1oc(C)c(c1)C(O)=O
InChI:   InChI=1/C12H8Cl2O3/c1-6-8(12(15)16)5-11(17-6)9-4-7(13)2-3-10(9)14/h2-5H,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.099 g/mol  logS: -5.13008  SlogP: 4.26002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571807  Sterimol/B1: 2.50477  Sterimol/B2: 2.87109  Sterimol/B3: 4.01122
  Sterimol/B4: 6.2089  Sterimol/L: 13.0763 
 
 Surface and Volume Properties
  Accessible surface: 457.548  Positive charged surface: 188.432  Negative charged surface: 269.116  Volume: 222.125
  Hydrophobic surface: 357.473  Hydrophilic surface: 100.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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:


MMs01376501
ENAMINE-ZINC03330714