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ENAMINE-ZINC00074391

 MMsINC code: MMs01223098
Type: Tautomer
Formula: C15H14N2O7
SMILES:   O=C1/C(=C(\O)/C)/C(N(CCC(O)=O)C1=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H14N2O7/c1-8(18)12-13(9-3-2-4-10(7-9)17(23)24)16(6-5-11(19)20)15(22)14(12)21/h2-4,7,13,18H,5-6H2,1H3,(H,19,20)/b12-8+/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=68.0862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.284 g/mol  logS: -2.77005  SlogP: 1.4494  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.220966  Sterimol/B1: 2.35851  Sterimol/B2: 3.78742  Sterimol/B3: 4.93516
  Sterimol/B4: 9.67713  Sterimol/L: 12.7818 
 
 Surface and Volume Properties
  Accessible surface: 531.043  Positive charged surface: 262.998  Negative charged surface: 268.045  Volume: 282.625
  Hydrophobic surface: 248.939  Hydrophilic surface: 282.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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MMs01223096
ENAMINE-ZINC00074391