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PUBCHEM-ZINC06358638

 MMsINC code: MMs03685060
Type: Neutral
Formula: C28H46O
SMILES:   O=C1CC2CCC=3C(CCC4(C=3CCC4C(CCC(C(C)C)C)C)C)C2(CC1)C
InChI:   InChI=1/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-21,24,26H,7-17H2,1-6H3/t19-,20-,21+,24-,26+,27-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.675 g/mol  logS: -10.2481  SlogP: 7.987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789868  Sterimol/B1: 3.95723  Sterimol/B2: 4.32379  Sterimol/B3: 4.32812
  Sterimol/B4: 4.52696  Sterimol/L: 19.4321 
 
 Surface and Volume Properties
  Accessible surface: 672.991  Positive charged surface: 487.579  Negative charged surface: 185.412  Volume: 443.125
  Hydrophobic surface: 532.968  Hydrophilic surface: 140.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.