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NCID-ZINC05249378

 MMsINC code: MMs02450551
Type: Neutral
Formula: C33H56O2
SMILES:   O(C(=O)CCC(C)C)C1CC2CC=C3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)
C
InChI:   InChI=1/C33H56O2/c1-22(2)9-8-10-24(5)28-14-15-29-27-13-12-25-21-26(35-31(34)16-11-23(3)4)17-19-32(25,6)30(27)18-20-33(28,29)7/h13,22-26,28-30H,8-12,14-21H2,1-7H3/t24-,25+,26+,28+,29+,30-,32+,33-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.809 g/mol  logS: -12.389  SlogP: 9.3758  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0433226  Sterimol/B1: 3.10677  Sterimol/B2: 3.86891  Sterimol/B3: 4.95291
  Sterimol/B4: 8.37335  Sterimol/L: 25.0575 
 
 Surface and Volume Properties
  Accessible surface: 855.719  Positive charged surface: 636.571  Negative charged surface: 219.148  Volume: 538.375
  Hydrophobic surface: 685.721  Hydrophilic surface: 169.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.