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PUBCHEM-ZINC06068175

 MMsINC code: MMs03521117
Type: Ionized
Formula: C10H22N2O4+2
SMILES:   OC(=O)C([N+](C)(C)C)CCCC([NH3+])C(O)=O
InChI:   InChI=1/C10H20N2O4/c1-12(2,3)8(10(15)16)6-4-5-7(11)9(13)14/h7-8H,4-6,11H2,1-3H3,(H-,13,14,15,16)/p+2/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=56.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.296 g/mol  logS: 0.37799  SlogP: -0.9888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112253  Sterimol/B1: 2.15672  Sterimol/B2: 3.86066  Sterimol/B3: 4.81836
  Sterimol/B4: 4.92288  Sterimol/L: 13.3296 
 
 Surface and Volume Properties
  Accessible surface: 464.681  Positive charged surface: 367.779  Negative charged surface: 96.9018  Volume: 238.375
  Hydrophobic surface: 187.848  Hydrophilic surface: 276.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs03521116
PUBCHEM-ZINC06068175