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ENAMINE-ZINC00074391

 MMsINC code: MMs01223103
Type: Ionized
Formula: C15H13N2O7-
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)/p-1/b12-8-/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=57.0793 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: 0.31202  Sterimol/B1: 2.57193  Sterimol/B2: 3.7011  Sterimol/B3: 6.14177
  Sterimol/B4: 7.82353  Sterimol/L: 12.498 
 
 Surface and Volume Properties
  Accessible surface: 528.972  Positive charged surface: 225.986  Negative charged surface: 302.986  Volume: 282.75
  Hydrophobic surface: 226.407  Hydrophilic surface: 302.565
 
 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