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PUBCHEM-ZINC05963461

 MMsINC code: MMs03463848
Type: Neutral
Formula: C25H42O4
SMILES:   O(C)c1c(O)c(CCC(CCCC(CC\C=C(\CC)/C)C)C)c(C)c(O)c1OC
InChI:   InChI=1/C25H42O4/c1-8-17(2)11-9-12-18(3)13-10-14-19(4)15-16-21-20(5)22(26)24(28-6)25(29-7)23(21)27/h11,18-19,26-27H,8-10,12-16H2,1-7H3/b17-11-/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.607 g/mol  logS: -8.08874  SlogP: 6.93499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372273  Sterimol/B1: 3.52394  Sterimol/B2: 3.60507  Sterimol/B3: 4.95944
  Sterimol/B4: 6.95517  Sterimol/L: 23.8373 
 
 Surface and Volume Properties
  Accessible surface: 787.893  Positive charged surface: 598.232  Negative charged surface: 189.66  Volume: 447.75
  Hydrophobic surface: 642.785  Hydrophilic surface: 145.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.