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NCID-ZINC04758100

 MMsINC code: MMs02400437
Type: Neutral
Formula: C28H48O2
SMILES:   O(C(CC)C)C(=O)CCC(C)C1CCC2C3C(CCC12C)C1(C(CC3)CCCC1)C
InChI:   InChI=1/C28H48O2/c1-6-20(3)30-26(29)15-10-19(2)23-13-14-24-22-12-11-21-9-7-8-17-27(21,4)25(22)16-18-28(23,24)5/h19-25H,6-18H2,1-5H3/t19-,20-,21+,22+,23-,24+,25+,27+,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.69 g/mol  logS: -11.4755  SlogP: 7.7934  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0503684  Sterimol/B1: 2.37095  Sterimol/B2: 3.50806  Sterimol/B3: 4.71362
  Sterimol/B4: 6.3815  Sterimol/L: 20.7864 
 
 Surface and Volume Properties
  Accessible surface: 714.087  Positive charged surface: 536.693  Negative charged surface: 177.395  Volume: 455.125
  Hydrophobic surface: 603.41  Hydrophilic surface: 110.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.