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PUBCHEM-ZINC04760564

 MMsINC code: MMs03167088
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-/m1/s1

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Potential Energy
Epot(MMFF94)=42.8324 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: 0.0741466  Sterimol/B1: 2.19325  Sterimol/B2: 2.65557  Sterimol/B3: 3.41261
  Sterimol/B4: 6.24642  Sterimol/L: 12.8224 
 
 Surface and Volume Properties
  Accessible surface: 401.233  Positive charged surface: 275.986  Negative charged surface: 125.247  Volume: 186.5
  Hydrophobic surface: 230.438  Hydrophilic surface: 170.795
 
 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:


MMs03167087
PUBCHEM-ZINC04760564