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PUBCHEM-ZINC03994289

 MMsINC code: MMs03086400
Type: Neutral
Formula: C34H34F4O6
SMILES:   Fc1cccc(F)c1COCC(OCc1ccccc1)C(O)C(O)C(OCc1ccccc1)COCc1c(F)cc
cc1F
InChI:   InChI=1/C34H34F4O6/c35-27-13-7-14-28(36)25(27)19-41-21-31(43-17-23-9-3-1-4-10-23)33(39)34(40)32(44-18-24-11-5-2-6-12-24)22-42-20-26-29(37)15-8-16-30(26)38/h1-16,31-34,39-40H,17-22H2/t31-,32-,33-,34-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 614.632 g/mol  logS: -8.00754  SlogP: 6.9346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158114  Sterimol/B1: 2.38845  Sterimol/B2: 2.80917  Sterimol/B3: 8.77309
  Sterimol/B4: 10.5019  Sterimol/L: 23.0982 
 
 Surface and Volume Properties
  Accessible surface: 948.972  Positive charged surface: 533.327  Negative charged surface: 415.645  Volume: 567.5
  Hydrophobic surface: 865.999  Hydrophilic surface: 82.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.