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PUBCHEM-ZINC02046855

 MMsINC code: MMs02865154
Type: Ionized
Formula: C10H14N2O4-2
SMILES:   O=C([O-])CCC(=N)CCC(=N)CCC(=O)[O-]
InChI:   InChI=1/C10H16N2O4/c11-7(3-5-9(13)14)1-2-8(12)4-6-10(15)16/h11-12H,1-6H2,(H,13,14)(H,15,16)/p-2/b11-7-,12-8-

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Potential Energy
Epot(MMFF94)=14.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.232 g/mol  logS: -0.45886  SlogP: -1.13366  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0576983  Sterimol/B1: 2.57249  Sterimol/B2: 3.67318  Sterimol/B3: 3.76906
  Sterimol/B4: 4.69282  Sterimol/L: 15.1427 
 
 Surface and Volume Properties
  Accessible surface: 462.29  Positive charged surface: 250.991  Negative charged surface: 211.299  Volume: 212.625
  Hydrophobic surface: 171.708  Hydrophilic surface: 290.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  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:


MMs02865152
PUBCHEM-ZINC02046855