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OAKWOOD-ZINC04242387

MMsINC code: MMs02548551

Type: Neutral
Formula: C13H9ClF2O
SMILES:   Clc1ccc(cc1)C(O)c1cc(F)c(F)cc1
InChI:   InChI=1/C13H9ClF2O/c14-10-4-1-8(2-5-10)13(17)9-3-6-11(15)12(16)7-9/h1-7,13,17H/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=54.7913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.663 g/mol  logS: -4.24805  SlogP: 3.7954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182595  Sterimol/B1: 2.50218  Sterimol/B2: 3.80514  Sterimol/B3: 4.32844
  Sterimol/B4: 5.0153  Sterimol/L: 13.0393 
 
 Surface and Volume Properties
  Accessible surface: 425.597  Positive charged surface: 163.384  Negative charged surface: 262.214  Volume: 215.75
  Hydrophobic surface: 387.629  Hydrophilic surface: 37.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.