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PUBCHEM-ZINC05599082

 MMsINC code: MMs03319066
Type: Neutral
Formula: C29H50O2
SMILES:   OC1CC2=CCC3C4CCC(C(C(O)CC(C(C)C)CC)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C29H50O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h8,18-20,22-27,30-31H,7,9-17H2,1-6H3/t19-,20-,22-,23+,24-,25-,26+,27+,28-,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=229.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.717 g/mol  logS: -9.08238  SlogP: 6.9956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939384  Sterimol/B1: 2.47179  Sterimol/B2: 3.50558  Sterimol/B3: 5.69452
  Sterimol/B4: 7.08571  Sterimol/L: 19.2828 
 
 Surface and Volume Properties
  Accessible surface: 688.17  Positive charged surface: 504.163  Negative charged surface: 184.007  Volume: 468.5
  Hydrophobic surface: 520.967  Hydrophilic surface: 167.203
 
 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.