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PUBCHEM-ZINC06360444

 MMsINC code: MMs03686151
Type: Ionized
Formula: C7H17N2O3+
SMILES:   OCC([NH3+])CCCCNC(O)=O
InChI:   InChI=1/C7H16N2O3/c8-6(5-10)3-1-2-4-9-7(11)12/h6,9-10H,1-5,8H2,(H,11,12)/p+1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-27.9112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.224 g/mol  logS: 0.50266  SlogP: -0.9729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039316  Sterimol/B1: 2.642  Sterimol/B2: 2.96989  Sterimol/B3: 3.19342
  Sterimol/B4: 3.29913  Sterimol/L: 15.0977 
 
 Surface and Volume Properties
  Accessible surface: 409.787  Positive charged surface: 330.186  Negative charged surface: 79.6011  Volume: 175.875
  Hydrophobic surface: 184.842  Hydrophilic surface: 224.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs03686150
PUBCHEM-ZINC06360444