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NCID-ZINC04416525

 MMsINC code: MMs02386323
Type: Neutral
Formula: C32H50O4
SMILES:   O1CCCCC1OC1CC2=CCC3C4CCC(OC(=O)CCC5CCCC5)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C32H50O4/c1-31-18-16-24(35-30-9-5-6-20-34-30)21-23(31)11-12-25-26-13-14-28(32(26,2)19-17-27(25)31)36-29(33)15-10-22-7-3-4-8-22/h11,22,24-28,30H,3-10,12-21H2,1-2H3/t24-,25-,26-,27-,28-,30+,31-,32-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.748 g/mol  logS: -8.03333  SlogP: 7.7432  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0244704  Sterimol/B1: 2.06404  Sterimol/B2: 4.85312  Sterimol/B3: 4.86664
  Sterimol/B4: 5.1271  Sterimol/L: 25.9973 
 
 Surface and Volume Properties
  Accessible surface: 838.554  Positive charged surface: 663.46  Negative charged surface: 175.094  Volume: 523.625
  Hydrophobic surface: 764.044  Hydrophilic surface: 74.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.