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PUBCHEM-ZINC06521238

 MMsINC code: MMs03779643
Type: Neutral
Formula: C13H16N2O6
SMILES:   O1C(C=CC1N1C=C(C)C(=O)NC1=O)COC(=O)COC
InChI:   InChI=1/C13H16N2O6/c1-8-5-15(13(18)14-12(8)17)10-4-3-9(21-10)6-20-11(16)7-19-2/h3-5,9-10H,6-7H2,1-2H3,(H,14,17,18)/t9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=42.5052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.279 g/mol  logS: -1.55285  SlogP: -0.0873  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0935604  Sterimol/B1: 2.41017  Sterimol/B2: 2.92598  Sterimol/B3: 4.59551
  Sterimol/B4: 7.5201  Sterimol/L: 14.0792 
 
 Surface and Volume Properties
  Accessible surface: 506.442  Positive charged surface: 347.303  Negative charged surface: 159.139  Volume: 259.875
  Hydrophobic surface: 328.325  Hydrophilic surface: 178.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.