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PUBCHEM-ZINC03824125

 MMsINC code: MMs03077293
Type: Neutral
Formula: C29H48O
SMILES:   OC1CCC2(C(CCC=3C4=CCC(C(CCCC(C)C)C)C4(CCC2=3)C)C1(C)C)C
InChI:   InChI=1/C29H48O/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/h13,19-20,22,25-26,30H,8-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.702 g/mol  logS: -9.53278  SlogP: 8.089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041693  Sterimol/B1: 3.6141  Sterimol/B2: 3.69396  Sterimol/B3: 3.81069
  Sterimol/B4: 5.32385  Sterimol/L: 21.3422 
 
 Surface and Volume Properties
  Accessible surface: 706.795  Positive charged surface: 528.108  Negative charged surface: 178.687  Volume: 463.5
  Hydrophobic surface: 538.057  Hydrophilic surface: 168.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.