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OTAVA-ZINC05557054

MMsINC code: MMs02603005

Type: Neutral
Formula: C25H19FO4
SMILES:   Fc1ccc(cc1)C(OC1=C(Oc2c(cc(C)c(c2)C)C1=O)c1ccc(cc1)C)=O
InChI:   InChI=1/C25H19FO4/c1-14-4-6-17(7-5-14)23-24(30-25(28)18-8-10-19(26)11-9-18)22(27)20-12-15(2)16(3)13-21(20)29-23/h4-13H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=121.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.421 g/mol  logS: -8.41532  SlogP: 5.55186  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0595001  Sterimol/B1: 2.41644  Sterimol/B2: 3.43958  Sterimol/B3: 3.94095
  Sterimol/B4: 9.50033  Sterimol/L: 16.984 
 
 Surface and Volume Properties
  Accessible surface: 668.049  Positive charged surface: 361.062  Negative charged surface: 306.987  Volume: 374.75
  Hydrophobic surface: 610.668  Hydrophilic surface: 57.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.