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PUBCHEM-ZINC06403459

 MMsINC code: MMs03708060
Type: Ionized
Formula: C7H15N2O4+
SMILES:   O(C(=O)C(NC(=O)C[NH3+])CO)CC
InChI:   InChI=1/C7H14N2O4/c1-2-13-7(12)5(4-10)9-6(11)3-8/h5,10H,2-4,8H2,1H3,(H,9,11)/p+1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=28.4705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.207 g/mol  logS: 0.03708  SlogP: -2.7315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672923  Sterimol/B1: 2.57162  Sterimol/B2: 3.11193  Sterimol/B3: 3.73506
  Sterimol/B4: 4.16207  Sterimol/L: 14.1516 
 
 Surface and Volume Properties
  Accessible surface: 416.789  Positive charged surface: 322.962  Negative charged surface: 93.8271  Volume: 180.5
  Hydrophobic surface: 201.193  Hydrophilic surface: 215.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03708059
PUBCHEM-ZINC06403459