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PUBCHEM-ZINC04096450

 MMsINC code: MMs03089923
Type: Neutral
Formula: C29H50O
SMILES:   OC1CCC2(C(CC=C3C4CCC(C(CCCC(C)C)C)C4(CCC23)C)C1(C)C)C
InChI:   InChI=1/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h11,19-20,22-26,30H,8-10,12-18H2,1-7H3/t20-,22-,23+,24-,25+,26+,28-,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.718 g/mol  logS: -10.427  SlogP: 8.0248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475918  Sterimol/B1: 3.51433  Sterimol/B2: 4.20527  Sterimol/B3: 4.33304
  Sterimol/B4: 5.20471  Sterimol/L: 21.0263 
 
 Surface and Volume Properties
  Accessible surface: 706.523  Positive charged surface: 526.724  Negative charged surface: 179.799  Volume: 464.375
  Hydrophobic surface: 538.235  Hydrophilic surface: 168.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.