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AURORAFEINCHEMIE-ZINC04026131

 MMsINC code: MMs00461565
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=225.54 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: 0.0944791  Sterimol/B1: 3.21664  Sterimol/B2: 3.34641  Sterimol/B3: 4.89529
  Sterimol/B4: 8.47531  Sterimol/L: 18.2497 
 
 Surface and Volume Properties
  Accessible surface: 659.791  Positive charged surface: 468.449  Negative charged surface: 191.342  Volume: 413.875
  Hydrophobic surface: 509.092  Hydrophilic surface: 150.699
 
 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.