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NCID-ZINC01683754

 MMsINC code: MMs02317316
Type: Neutral
Formula: C8H11N2O4+
SMILES:   OC(=O)C(n1cc[n+](c1)C)CC(O)=O
InChI:   InChI=1/C8H10N2O4/c1-9-2-3-10(5-9)6(8(13)14)4-7(11)12/h2-3,5-6H,4H2,1H3,(H-,11,12,13,14)/p+1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=31.5894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.186 g/mol  logS: 0.37367  SlogP: -0.1323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130842  Sterimol/B1: 2.77954  Sterimol/B2: 2.9947  Sterimol/B3: 3.99472
  Sterimol/B4: 4.60392  Sterimol/L: 12.424 
 
 Surface and Volume Properties
  Accessible surface: 389.273  Positive charged surface: 312.075  Negative charged surface: 77.1975  Volume: 176
  Hydrophobic surface: 154.758  Hydrophilic surface: 234.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs02317317
NCID-ZINC01683754