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AURORAFEINCHEMIE-ZINC04046567

 MMsINC code: MMs00464628
Type: Neutral
Formula: C18H26N2O4
SMILES:   O1C2C(C=C3C(C2)(CCCC3C)C)C(CNC2CONC2=O)C1=O
InChI:   InChI=1/C18H26N2O4/c1-10-4-3-5-18(2)7-15-11(6-13(10)18)12(17(22)24-15)8-19-14-9-23-20-16(14)21/h6,10-12,14-15,19H,3-5,7-9H2,1-2H3,(H,20,21)/t10-,11+,12+,14+,15+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=98.7789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.416 g/mol  logS: -3.54623  SlogP: 1.3202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770771  Sterimol/B1: 2.22591  Sterimol/B2: 3.48276  Sterimol/B3: 3.88578
  Sterimol/B4: 7.29687  Sterimol/L: 16.2627 
 
 Surface and Volume Properties
  Accessible surface: 547.397  Positive charged surface: 391.656  Negative charged surface: 155.741  Volume: 316.375
  Hydrophobic surface: 356.88  Hydrophilic surface: 190.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.