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AURORAFEINCHEMIE-ZINC04073926

 MMsINC code: MMs00466709
Type: Neutral
Formula: C26H44O4
SMILES:   OC1CC2C(C3CCC(C(CCC(OCC)=O)C)C13C)CCC1CC(O)CCC12C
InChI:   InChI=1/C26H44O4/c1-5-30-24(29)11-6-16(2)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,3)22(19)15-23(28)26(20,21)4/h16-23,27-28H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22-,23+,25+,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.634 g/mol  logS: -6.37649  SlogP: 4.9564  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0598743  Sterimol/B1: 3.55708  Sterimol/B2: 3.58714  Sterimol/B3: 4.9408
  Sterimol/B4: 5.77723  Sterimol/L: 21.5919 
 
 Surface and Volume Properties
  Accessible surface: 688.685  Positive charged surface: 523.377  Negative charged surface: 165.308  Volume: 434.75
  Hydrophobic surface: 503.898  Hydrophilic surface: 184.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.