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PUBCHEM-ZINC02575032

 MMsINC code: MMs02903471
Type: Ionized
Formula: C10H19N2O4-
SMILES:   O=C([O-])C(NCC[NH2+]C(CC)C(=O)[O-])CC
InChI:   InChI=1/C10H20N2O4/c1-3-7(9(13)14)11-5-6-12-8(4-2)10(15)16/h7-8,11-12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/p-1/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=43.2329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.272 g/mol  logS: -0.67057  SlogP: -3.8036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726971  Sterimol/B1: 2.10232  Sterimol/B2: 3.14974  Sterimol/B3: 4.17726
  Sterimol/B4: 5.47956  Sterimol/L: 13.5745 
 
 Surface and Volume Properties
  Accessible surface: 470.498  Positive charged surface: 294.038  Negative charged surface: 176.46  Volume: 225.75
  Hydrophobic surface: 253.563  Hydrophilic surface: 216.935
 
 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:


MMs02903470
PUBCHEM-ZINC02575032