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CHEMBRIDGE-ZINC00305070

MMsINC code: MMs00604812

Type: Neutral
Formula: C12H9F5O4
SMILES:   FC(F)(C(F)(F)F)C1(Oc2c(ccc(OC)c2)C(=O)C1)O
InChI:   InChI=1/C12H9F5O4/c1-20-6-2-3-7-8(18)5-10(19,21-9(7)4-6)11(13,14)12(15,16)17/h2-4,19H,5H2,1H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.1305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.19 g/mol  logS: -3.46106  SlogP: 3.3864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581426  Sterimol/B1: 2.91106  Sterimol/B2: 3.09305  Sterimol/B3: 3.38662
  Sterimol/B4: 6.10537  Sterimol/L: 13.348 
 
 Surface and Volume Properties
  Accessible surface: 439.721  Positive charged surface: 199.418  Negative charged surface: 240.303  Volume: 223
  Hydrophobic surface: 223.048  Hydrophilic surface: 216.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.