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NCID-ZINC05181858

 MMsINC code: MMs02446664
Type: Neutral
Formula: C19H26N2O8
SMILES:   O1C(OCC1C(NC(=O)c1ccc([N+](=O)[O-])cc1)C(O)C1OC(OC1)(C)C)(C)
C
InChI:   InChI=1/C19H26N2O8/c1-18(2)26-9-13(28-18)15(16(22)14-10-27-19(3,4)29-14)20-17(23)11-5-7-12(8-6-11)21(24)25/h5-8,13-16,22H,9-10H2,1-4H3,(H,20,23)/t13-,14-,15+,16+/m0/s1

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Potential Energy
Epot(MMFF94)=131.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.423 g/mol  logS: -4.4077  SlogP: 1.3571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22272  Sterimol/B1: 3.2894  Sterimol/B2: 5.13537  Sterimol/B3: 5.5019
  Sterimol/B4: 7.50521  Sterimol/L: 14.2799 
 
 Surface and Volume Properties
  Accessible surface: 624.915  Positive charged surface: 374.775  Negative charged surface: 250.14  Volume: 370.875
  Hydrophobic surface: 406.382  Hydrophilic surface: 218.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.