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PUBCHEM-ZINC06184838

 MMsINC code: MMs03585831
Type: Ionized
Formula: C10H17N2O4-
SMILES:   O=C([O-])CCC(=N)CCC([NH3+])CCC(=O)[O-]
InChI:   InChI=1/C10H18N2O4/c11-7(3-5-9(13)14)1-2-8(12)4-6-10(15)16/h7,12H,1-6,11H2,(H,13,14)(H,15,16)/p-1/b12-8-/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-8.89174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.256 g/mol  logS: -0.23342  SlogP: -2.54293  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.059907  Sterimol/B1: 2.80929  Sterimol/B2: 3.23291  Sterimol/B3: 3.265
  Sterimol/B4: 5.17645  Sterimol/L: 14.792 
 
 Surface and Volume Properties
  Accessible surface: 452.344  Positive charged surface: 277.36  Negative charged surface: 174.984  Volume: 217.75
  Hydrophobic surface: 179.899  Hydrophilic surface: 272.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs03585828
PUBCHEM-ZINC06184838