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MAYBRIDGE-ZINC04361592

 MMsINC code: MMs02170637
Type: Neutral
Formula: C7H12N2O4
SMILES:   OC(=O)CCCC\C(=N/O)\C(=O)N
InChI:   InChI=1/C7H12N2O4/c8-7(12)5(9-13)3-1-2-4-6(10)11/h13H,1-4H2,(H2,8,12)(H,10,11)/b9-5-

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Potential Energy
Epot(MMFF94)=37.3403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.183 g/mol  logS: -0.17889  SlogP: -0.0531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274996  Sterimol/B1: 2.40291  Sterimol/B2: 2.43438  Sterimol/B3: 4.08827
  Sterimol/B4: 4.19864  Sterimol/L: 13.6042 
 
 Surface and Volume Properties
  Accessible surface: 392.959  Positive charged surface: 267.275  Negative charged surface: 125.684  Volume: 168.5
  Hydrophobic surface: 123.943  Hydrophilic surface: 269.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02170638
MAYBRIDGE-ZINC04361592