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PUBCHEM-ZINC00265284

 MMsINC code: MMs02647999
Type: Neutral
Formula: C13H16N2O6
SMILES:   O(CC(=O)NC(C(C)C)C(O)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H16N2O6/c1-8(2)12(13(17)18)14-11(16)7-21-10-5-3-9(4-6-10)15(19)20/h3-6,8,12H,7H2,1-2H3,(H,14,16)(H,17,18)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=88.5751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.279 g/mol  logS: -3.12465  SlogP: 1.199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353211  Sterimol/B1: 2.29415  Sterimol/B2: 3.97971  Sterimol/B3: 3.99255
  Sterimol/B4: 4.61717  Sterimol/L: 17.4443 
 
 Surface and Volume Properties
  Accessible surface: 524.721  Positive charged surface: 281.7  Negative charged surface: 243.021  Volume: 260.125
  Hydrophobic surface: 287.16  Hydrophilic surface: 237.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02648000
PUBCHEM-ZINC00265284