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IFLAB-ZINC04071606

 MMsINC code: MMs02012551
Type: Ionized
Formula: C14H17N2O6-
SMILES:   O(CC(=O)NC(CC(C)C)C(=O)[O-])c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H18N2O6/c1-9(2)7-12(14(18)19)15-13(17)8-22-11-5-3-10(4-6-11)16(20)21/h3-6,9,12H,7-8H2,1-2H3,(H,15,17)(H,18,19)/p-1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=73.9243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.298 g/mol  logS: -4.21377  SlogP: 0.2544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614855  Sterimol/B1: 2.41098  Sterimol/B2: 2.5755  Sterimol/B3: 4.91417
  Sterimol/B4: 7.00505  Sterimol/L: 16.5178 
 
 Surface and Volume Properties
  Accessible surface: 556.316  Positive charged surface: 287.381  Negative charged surface: 268.936  Volume: 280.125
  Hydrophobic surface: 315.677  Hydrophilic surface: 240.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02012550
IFLAB-ZINC04071606