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PUBCHEM-ZINC04800680

 MMsINC code: MMs03173357
Type: Neutral
Formula: C31H54O
SMILES:   O(C(C)(C)C)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C31H54O/c1-21(2)10-9-11-22(3)26-14-15-27-25-13-12-23-20-24(32-29(4,5)6)16-18-30(23,7)28(25)17-19-31(26,27)8/h12,21-22,24-28H,9-11,13-20H2,1-8H3/t22-,24-,25+,26-,27-,28+,30-,31+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=253.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.772 g/mol  logS: -11.6638  SlogP: 9.2115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07757  Sterimol/B1: 2.40358  Sterimol/B2: 2.43127  Sterimol/B3: 5.46967
  Sterimol/B4: 9.31559  Sterimol/L: 19.5849 
 
 Surface and Volume Properties
  Accessible surface: 747.64  Positive charged surface: 557.142  Negative charged surface: 190.497  Volume: 501
  Hydrophobic surface: 604.819  Hydrophilic surface: 142.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.