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PUBCHEM-ZINC02172684

 MMsINC code: MMs02880745
Type: Neutral
Formula: C7H12N2O4
SMILES:   O(C(=O)CNC(=O)CNC(=O)C)C
InChI:   InChI=1/C7H12N2O4/c1-5(10)8-3-6(11)9-4-7(12)13-2/h3-4H2,1-2H3,(H,8,10)(H,9,11)

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Potential Energy
Epot(MMFF94)=29.0671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.183 g/mol  logS: -0.35121  SlogP: -1.5883  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0170496  Sterimol/B1: 2.37598  Sterimol/B2: 2.51207  Sterimol/B3: 3.02201
  Sterimol/B4: 3.73566  Sterimol/L: 15.567 
 
 Surface and Volume Properties
  Accessible surface: 412.653  Positive charged surface: 299.032  Negative charged surface: 113.621  Volume: 171.625
  Hydrophobic surface: 249.536  Hydrophilic surface: 163.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.