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NCID-ZINC05161245

 MMsINC code: MMs02445564
Type: Neutral
Formula: C32H52O2
SMILES:   O(C(=O)C)C1CCC2(C(CCC3(C2CC=C2C4C(C)C(CCC4(CCC23C)C)C)C)C1(C
)C)C
InChI:   InChI=1/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h10,20-21,24-27H,11-19H2,1-9H3/t20-,21+,24-,25-,26-,27-,29-,30-,31+,32-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=325.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.766 g/mol  logS: -11.4583  SlogP: 8.5956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102631  Sterimol/B1: 2.09885  Sterimol/B2: 2.43315  Sterimol/B3: 5.91044
  Sterimol/B4: 6.66084  Sterimol/L: 19.4965 
 
 Surface and Volume Properties
  Accessible surface: 699.833  Positive charged surface: 483.848  Negative charged surface: 215.985  Volume: 500.625
  Hydrophobic surface: 546.373  Hydrophilic surface: 153.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.