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IFLAB-ZINC02456516

 MMsINC code: MMs01989743
Type: Neutral
Formula: C8H12N2O4
SMILES:   OC(=O)C(=O)N1CCN(CC1)C(=O)C
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)

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Potential Energy
Epot(MMFF94)=78.9389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.194 g/mol  logS: 0.12426  SlogP: -1.2383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751954  Sterimol/B1: 2.39495  Sterimol/B2: 2.96413  Sterimol/B3: 3.01366
  Sterimol/B4: 5.13435  Sterimol/L: 12.4327 
 
 Surface and Volume Properties
  Accessible surface: 377.971  Positive charged surface: 256.316  Negative charged surface: 121.655  Volume: 176
  Hydrophobic surface: 207.908  Hydrophilic surface: 170.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01989744
IFLAB-ZINC02456516