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PUBCHEM-ZINC06468601

 MMsINC code: MMs03750226
Type: Neutral
Formula: C26H42O3
SMILES:   O1CCCCC1OC1CC2CCC3C4CCC(CC=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C26H42O3/c1-25-14-11-23-21(22(25)9-7-18(25)12-15-27)8-6-19-17-20(10-13-26(19,23)2)29-24-5-3-4-16-28-24/h15,18-24H,3-14,16-17H2,1-2H3/t18-,19+,20+,21+,22-,23+,24-,25+,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.619 g/mol  logS: -7.84916  SlogP: 6.1461  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106866  Sterimol/B1: 1.98193  Sterimol/B2: 3.73461  Sterimol/B3: 4.52304
  Sterimol/B4: 8.36982  Sterimol/L: 18.4596 
 
 Surface and Volume Properties
  Accessible surface: 652.314  Positive charged surface: 505.65  Negative charged surface: 146.664  Volume: 420.625
  Hydrophobic surface: 554.779  Hydrophilic surface: 97.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.