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PUBCHEM-ZINC00689922

 MMsINC code: MMs02728252
Type: Neutral
Formula: C26H40O6
SMILES:   O(C(=O)C)C1C2C(C3CCC(C(OC)=O)C3(C1)C)CCC1(CC(OC(=O)C)CCC12C)
C
InChI:   InChI=1/C26H40O6/c1-15(27)31-17-9-12-26(5)22-18(10-11-24(26,3)13-17)19-7-8-20(23(29)30-6)25(19,4)14-21(22)32-16(2)28/h17-22H,7-14H2,1-6H3/t17-,18-,19+,20+,21+,22-,24+,25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.6 g/mol  logS: -6.05321  SlogP: 4.6817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163006  Sterimol/B1: 4.05524  Sterimol/B2: 4.17452  Sterimol/B3: 4.26496
  Sterimol/B4: 6.5551  Sterimol/L: 16.1454 
 
 Surface and Volume Properties
  Accessible surface: 636.04  Positive charged surface: 448.748  Negative charged surface: 187.292  Volume: 439.125
  Hydrophobic surface: 519.586  Hydrophilic surface: 116.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.