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AURORAFEINCHEMIE-ZINC04026132

 MMsINC code: MMs00461566
Type: Neutral
Formula: C26H40O3
SMILES:   O=C1CCC2(C3C(C4CCC(C(CCC(OCC)=O)C)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C26H40O3/c1-5-29-24(28)11-6-17(2)21-9-10-22-20-8-7-18-16-19(27)12-14-25(18,3)23(20)13-15-26(21,22)4/h16-17,20-23H,5-15H2,1-4H3/t17-,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)=168.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.603 g/mol  logS: -8.7866  SlogP: 6.1139  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0492449  Sterimol/B1: 2.92095  Sterimol/B2: 3.5993  Sterimol/B3: 4.45994
  Sterimol/B4: 5.03601  Sterimol/L: 22.0032 
 
 Surface and Volume Properties
  Accessible surface: 673.152  Positive charged surface: 482.608  Negative charged surface: 190.544  Volume: 416.625
  Hydrophobic surface: 523.739  Hydrophilic surface: 149.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.