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ENAMINE-ZINC00074391

 MMsINC code: MMs01223100
Type: Ionized
Formula: C15H13N2O7-
SMILES:   OC1=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/h2-4,7,13,21H,5-6H2,1H3,(H,19,20)/p-1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=37.1107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.276 g/mol  logS: -3.0305  SlogP: 0.1147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.350693  Sterimol/B1: 2.19315  Sterimol/B2: 2.63502  Sterimol/B3: 6.57889
  Sterimol/B4: 8.83569  Sterimol/L: 12.54 
 
 Surface and Volume Properties
  Accessible surface: 532.38  Positive charged surface: 234.284  Negative charged surface: 298.096  Volume: 281.875
  Hydrophobic surface: 237.176  Hydrophilic surface: 295.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01223096
ENAMINE-ZINC00074391