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PUBCHEM-ZINC05925649

 MMsINC code: MMs03446359
Type: Neutral
Formula: C29H50O2
SMILES:   OC1CC2=CC(O)C3C4CCC(C(CCC(C(C)C)CC)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-27,30-31H,7-16H2,1-6H3/t19-,20-,22+,23-,24+,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)=166.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.717 g/mol  logS: -10.0291  SlogP: 6.9956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656016  Sterimol/B1: 2.54849  Sterimol/B2: 3.92703  Sterimol/B3: 4.98931
  Sterimol/B4: 6.03319  Sterimol/L: 20.584 
 
 Surface and Volume Properties
  Accessible surface: 717.746  Positive charged surface: 538.386  Negative charged surface: 179.361  Volume: 471.875
  Hydrophobic surface: 524.123  Hydrophilic surface: 193.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.