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PUBCHEM-ZINC05599202

 MMsINC code: MMs03319197
Type: Neutral
Formula: C29H50O2
SMILES:   OC1CC(C(CCCC(C)C)C)C2(CCC3C(=CCC4CC(O)CCC34C)C12CC)C
InChI:   InChI=1/C29H50O2/c1-7-29-24-12-11-21-17-22(30)13-15-27(21,5)23(24)14-16-28(29,6)25(18-26(29)31)20(4)10-8-9-19(2)3/h12,19-23,25-26,30-31H,7-11,13-18H2,1-6H3/t20-,21+,22+,23+,25-,26+,27+,28-,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.717 g/mol  logS: -8.76893  SlogP: 7.1397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814751  Sterimol/B1: 2.23662  Sterimol/B2: 3.02772  Sterimol/B3: 5.20119
  Sterimol/B4: 7.59618  Sterimol/L: 21.1976 
 
 Surface and Volume Properties
  Accessible surface: 709.008  Positive charged surface: 538.264  Negative charged surface: 170.744  Volume: 470.875
  Hydrophobic surface: 524.414  Hydrophilic surface: 184.594
 
 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.