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PUBCHEM-ZINC05733876

 MMsINC code: MMs03364527
Type: Neutral
Formula: C29H36O2
SMILES:   O1c2c(CC3CC(\C=C\CC4(Oc5c(CC4CCC13C)cccc5)C)(C)C)cccc2
InChI:   InChI=1/C29H36O2/c1-27(2)15-9-16-28(3)23(18-21-10-5-7-12-25(21)30-28)14-17-29(4)24(20-27)19-22-11-6-8-13-26(22)31-29/h5-13,15,23-24H,14,16-20H2,1-4H3/b15-9-/t23-,24+,28+,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.605 g/mol  logS: -6.8225  SlogP: 7.16274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863399  Sterimol/B1: 2.28091  Sterimol/B2: 3.22897  Sterimol/B3: 5.01973
  Sterimol/B4: 8.2651  Sterimol/L: 18.4824 
 
 Surface and Volume Properties
  Accessible surface: 645.198  Positive charged surface: 413.028  Negative charged surface: 232.169  Volume: 432.375
  Hydrophobic surface: 567.699  Hydrophilic surface: 77.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.