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PUBCHEM-ZINC06385626

 MMsINC code: MMs03699855
Type: Ionized
Formula: C7H15N2O3+
SMILES:   O(C(=O)CCC([NH3+])C(=O)N)CC
InChI:   InChI=1/C7H14N2O3/c1-2-12-6(10)4-3-5(8)7(9)11/h5H,2-4,8H2,1H3,(H2,9,11)/p+1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=10.3306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.208 g/mol  logS: -0.35514  SlogP: -1.5745  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0489688  Sterimol/B1: 2.60727  Sterimol/B2: 3.18357  Sterimol/B3: 3.48205
  Sterimol/B4: 3.84733  Sterimol/L: 13.6578 
 
 Surface and Volume Properties
  Accessible surface: 403.563  Positive charged surface: 306.606  Negative charged surface: 96.9571  Volume: 172.75
  Hydrophobic surface: 177.078  Hydrophilic surface: 226.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03699854
PUBCHEM-ZINC06385626