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NCID-ZINC04831185

 MMsINC code: MMs02410909
Type: Neutral
Formula: C29H50O
SMILES:   OC1CCC2(C(=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC23)C)C1(C)C)C
InChI:   InChI=1/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h14,19-24,26,30H,8-13,15-18H2,1-7H3/t20-,21+,22-,23-,24+,26-,28+,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=224.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.718 g/mol  logS: -10.7405  SlogP: 8.0248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152615  Sterimol/B1: 2.14461  Sterimol/B2: 3.17269  Sterimol/B3: 5.45093
  Sterimol/B4: 9.7747  Sterimol/L: 15.9726 
 
 Surface and Volume Properties
  Accessible surface: 685.941  Positive charged surface: 520.847  Negative charged surface: 165.094  Volume: 464.25
  Hydrophobic surface: 531.874  Hydrophilic surface: 154.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.