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PUBCHEM-ZINC06030249

 MMsINC code: MMs03502713
Type: Neutral
Formula: C27H44O2
SMILES:   OC1CC2=CCC3C4CCC(C(C(O)CC=C(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H44O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h6-7,18,20-25,28-29H,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25+,26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.647 g/mol  logS: -7.3297  SlogP: 6.2796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453129  Sterimol/B1: 2.52079  Sterimol/B2: 3.20043  Sterimol/B3: 3.78142
  Sterimol/B4: 6.38904  Sterimol/L: 20.8783 
 
 Surface and Volume Properties
  Accessible surface: 670.913  Positive charged surface: 489.436  Negative charged surface: 181.476  Volume: 434.5
  Hydrophobic surface: 529.943  Hydrophilic surface: 140.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.