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IFLAB-ZINC02456516

 MMsINC code: MMs01989744
Type: Ionized
Formula: C8H11N2O4-
SMILES:   O=C(N1CCN(CC1)C(=O)C)C(=O)[O-]
InChI:   InChI=1/C8H12N2O4/c1-6(11)9-2-4-10(5-3-9)7(12)8(13)14/h2-5H2,1H3,(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.186 g/mol  logS: -0.13619  SlogP: -2.573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09215  Sterimol/B1: 2.76459  Sterimol/B2: 2.85912  Sterimol/B3: 3.22859
  Sterimol/B4: 4.80515  Sterimol/L: 12.2816 
 
 Surface and Volume Properties
  Accessible surface: 383.324  Positive charged surface: 232.92  Negative charged surface: 150.404  Volume: 175.125
  Hydrophobic surface: 212.029  Hydrophilic surface: 171.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs01989743
IFLAB-ZINC02456516