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PUBCHEM-ZINC06360448

 MMsINC code: MMs03686153
Type: Ionized
Formula: C9H15N2O6-
SMILES:   O=C([O-])C([NH3+])CCCC[NH2+]C(C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C9H16N2O6/c10-5(7(12)13)3-1-2-4-11-6(8(14)15)9(16)17/h5-6,11H,1-4,10H2,(H,12,13)(H,14,15)(H,16,17)/p-1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=16.8576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.227 g/mol  logS: -0.37424  SlogP: -7.0511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579773  Sterimol/B1: 2.4725  Sterimol/B2: 3.70054  Sterimol/B3: 3.81685
  Sterimol/B4: 3.9822  Sterimol/L: 15.0293 
 
 Surface and Volume Properties
  Accessible surface: 462.615  Positive charged surface: 263.523  Negative charged surface: 199.092  Volume: 214.125
  Hydrophobic surface: 144.334  Hydrophilic surface: 318.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 6  Basic groups: 2
  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:


MMs03686152
PUBCHEM-ZINC06360448