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PUBCHEM-ZINC05664030

 MMsINC code: MMs03339596
Type: Neutral
Formula: C12H16N2O6
SMILES:   O=C1NC(=O)N(C=C1)C(CCOC(=O)C)COC(=O)C
InChI:   InChI=1/C12H16N2O6/c1-8(15)19-6-4-10(7-20-9(2)16)14-5-3-11(17)13-12(14)18/h3,5,10H,4,6-7H2,1-2H3,(H,13,17,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=5.27238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.268 g/mol  logS: -1.33989  SlogP: -0.0632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199948  Sterimol/B1: 3.39814  Sterimol/B2: 3.56553  Sterimol/B3: 4.64073
  Sterimol/B4: 7.64915  Sterimol/L: 13.977 
 
 Surface and Volume Properties
  Accessible surface: 519.498  Positive charged surface: 311.136  Negative charged surface: 208.362  Volume: 252.25
  Hydrophobic surface: 312.586  Hydrophilic surface: 206.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: no related molecules available.