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NCID-ZINC05340937

MMsINC code: MMs02453350

Type: Neutral
Formula: C28H44O
SMILES:   O=C1CC2CCC=3C(CCC4(C=3CCC4C(\C=C/C(C(C)C)C)C)C)C2(CC1)C
InChI:   InChI=1/C28H44O/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/h7-8,18-21,24,26H,9-17H2,1-6H3/b8-7-/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)=147.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.659 g/mol  logS: -9.71067  SlogP: 7.763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119776  Sterimol/B1: 2.5364  Sterimol/B2: 2.6407  Sterimol/B3: 5.5862
  Sterimol/B4: 7.96305  Sterimol/L: 16.2015 
 
 Surface and Volume Properties
  Accessible surface: 636.007  Positive charged surface: 460.387  Negative charged surface: 175.62  Volume: 437.375
  Hydrophobic surface: 500.832  Hydrophilic surface: 135.175
 
 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.