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SIAL-ZINC05316337

 MMsINC code: MMs03929193
Type: Tautomer
Formula: C14H16N2O5
SMILES:   O=C(\C=C(\O)/CC)CCC(=O)Nc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H16N2O5/c1-2-10(17)9-11(18)7-8-14(19)15-12-5-3-4-6-13(12)16(20)21/h3-6,9,17H,2,7-8H2,1H3,(H,15,19)/b10-9+

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Potential Energy
Epot(MMFF94)=87.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.291 g/mol  logS: -2.86142  SlogP: 2.7345  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.026853  Sterimol/B1: 2.81623  Sterimol/B2: 3.06304  Sterimol/B3: 3.30001
  Sterimol/B4: 5.83739  Sterimol/L: 16.4005 
 
 Surface and Volume Properties
  Accessible surface: 533.587  Positive charged surface: 298.641  Negative charged surface: 234.946  Volume: 263.875
  Hydrophobic surface: 348.591  Hydrophilic surface: 184.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03929189
SIAL-ZINC05316337