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PUBCHEM-ZINC05763272

 MMsINC code: MMs03376591
Type: Neutral
Formula: C28H48O2
SMILES:   OC1CC2=CCC3C4CCC(C(C(O)CCC(C)(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C28H48O2/c1-18(25(30)13-14-26(2,3)4)22-9-10-23-21-8-7-19-17-20(29)11-15-27(19,5)24(21)12-16-28(22,23)6/h7,18,20-25,29-30H,8-17H2,1-6H3/t18-,20-,21-,22+,23-,24-,25-,27-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.69 g/mol  logS: -8.56716  SlogP: 6.7496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599066  Sterimol/B1: 2.00869  Sterimol/B2: 3.19274  Sterimol/B3: 4.96113
  Sterimol/B4: 6.55793  Sterimol/L: 21.1417 
 
 Surface and Volume Properties
  Accessible surface: 695.696  Positive charged surface: 509.83  Negative charged surface: 185.866  Volume: 453.375
  Hydrophobic surface: 512.888  Hydrophilic surface: 182.808
 
 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.