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AURORAFEINCHEMIE-ZINC04029831

 MMsINC code: MMs00463650
Type: Ionized
Formula: C9H13N2O5-
SMILES:   O=C(NC(CC(=O)[O-])C(=O)[O-])C1[NH2+]CCC1
InChI:   InChI=1/C9H14N2O5/c12-7(13)4-6(9(15)16)11-8(14)5-2-1-3-10-5/h5-6,10H,1-4H2,(H,11,14)(H,12,13)(H,15,16)/p-1/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=12.9452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.212 g/mol  logS: -0.45254  SlogP: -4.9131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111124  Sterimol/B1: 2.93226  Sterimol/B2: 3.44384  Sterimol/B3: 3.91879
  Sterimol/B4: 4.82608  Sterimol/L: 12.515 
 
 Surface and Volume Properties
  Accessible surface: 406.726  Positive charged surface: 244.562  Negative charged surface: 162.164  Volume: 195.875
  Hydrophobic surface: 187.025  Hydrophilic surface: 219.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00463649
AURORAFEINCHEMIE-ZINC04029831