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NCID-ZINC04829529

 MMsINC code: MMs02410689
Type: Neutral
Formula: C29H50O2
SMILES:   O(CCO)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C29H50O2/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(31-18-17-30)13-15-28(22,4)27(24)14-16-29(25,26)5/h9,20-21,23-27,30H,6-8,10-19H2,1-5H3/t21-,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)=179.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.717 g/mol  logS: -10.4796  SlogP: 7.4053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526211  Sterimol/B1: 3.05902  Sterimol/B2: 4.20275  Sterimol/B3: 4.35665
  Sterimol/B4: 7.62189  Sterimol/L: 19.9025 
 
 Surface and Volume Properties
  Accessible surface: 741.086  Positive charged surface: 581.385  Negative charged surface: 159.701  Volume: 477.375
  Hydrophobic surface: 593.674  Hydrophilic surface: 147.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.