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PUBCHEM-ZINC03964580

 MMsINC code: MMs03085986
Type: Neutral
Formula: C31H50O3
SMILES:   OC1CCC2(C(CCC3(C2CC=C2C4CC(CCC4(CCC23C)C(OC)=O)(C)C)C)C1(C)C
)C
InChI:   InChI=1/C31H50O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-24,32H,10-19H2,1-8H3/t21-,22-,23+,24-,28-,29+,30+,31-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=221.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.738 g/mol  logS: -9.03408  SlogP: 7.322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139197  Sterimol/B1: 2.63444  Sterimol/B2: 3.62161  Sterimol/B3: 5.75151
  Sterimol/B4: 8.66849  Sterimol/L: 16.8733 
 
 Surface and Volume Properties
  Accessible surface: 682.29  Positive charged surface: 512.647  Negative charged surface: 169.643  Volume: 490.875
  Hydrophobic surface: 521.683  Hydrophilic surface: 160.607
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.