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PUBCHEM-ZINC06069962

 MMsINC code: MMs03522854
Type: Neutral
Formula: C9H8Cl2O2
SMILES:   Clc1cc(Cl)cc(C)c1CC(O)=O
InChI:   InChI=1/C9H8Cl2O2/c1-5-2-6(10)3-8(11)7(5)4-9(12)13/h2-3H,4H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.067 g/mol  logS: -3.35825  SlogP: 2.92889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122998  Sterimol/B1: 2.28523  Sterimol/B2: 2.68307  Sterimol/B3: 3.53458
  Sterimol/B4: 7.2307  Sterimol/L: 11.8408 
 
 Surface and Volume Properties
  Accessible surface: 379.985  Positive charged surface: 153.301  Negative charged surface: 226.685  Volume: 181
  Hydrophobic surface: 293.806  Hydrophilic surface: 86.179
 
 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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Ions/Tautomers related molecules


MMs03522855
PUBCHEM-ZINC06069962