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PUBCHEM-ZINC04760562

 MMsINC code: MMs03167086
Type: Ionized
Formula: C8H15N2O3-
SMILES:   O=C(NC(C(C)C)C(=O)[O-])CNC
InChI:   InChI=1/C8H16N2O3/c1-5(2)7(8(12)13)10-6(11)4-9-3/h5,7,9H,4H2,1-3H3,(H,10,11)(H,12,13)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=42.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.219 g/mol  logS: -0.51709  SlogP: -1.9035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762295  Sterimol/B1: 2.93968  Sterimol/B2: 3.47574  Sterimol/B3: 3.48938
  Sterimol/B4: 5.029  Sterimol/L: 12.2835 
 
 Surface and Volume Properties
  Accessible surface: 400.69  Positive charged surface: 278.241  Negative charged surface: 122.449  Volume: 184.125
  Hydrophobic surface: 231.917  Hydrophilic surface: 168.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03167085
PUBCHEM-ZINC04760562