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PUBCHEM-ZINC00056609

 MMsINC code: MMs02630696
Type: Ionized
Formula: C10H13N2O4-
SMILES:   O=C([O-])Cc1c(c[nH]c1C[NH3+])CCC(=O)[O-]
InChI:   InChI=1/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)/p-1

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Potential Energy
Epot(MMFF94)=-35.1945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.224 g/mol  logS: -0.08611  SlogP: -3.00216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917851  Sterimol/B1: 2.39864  Sterimol/B2: 2.4982  Sterimol/B3: 3.69199
  Sterimol/B4: 6.97987  Sterimol/L: 13.1461 
 
 Surface and Volume Properties
  Accessible surface: 422.201  Positive charged surface: 260.427  Negative charged surface: 161.775  Volume: 201.5
  Hydrophobic surface: 144.036  Hydrophilic surface: 278.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02630695
PUBCHEM-ZINC00056609