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NCID-ZINC04976374

 MMsINC code: MMs02423259
Type: Neutral
Formula: C9H12N2O6
SMILES:   O1C2C(N(C)C1=O)C(O)C(O)C1OC(=O)NC12
InChI:   InChI=1/C9H12N2O6/c1-11-3-4(12)5(13)7-2(10-8(14)16-7)6(3)17-9(11)15/h2-7,12-13H,1H3,(H,10,14)/t2-,3-,4+,5+,6+,7+/m1/s1

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Potential Energy
Epot(MMFF94)=85.8265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.203 g/mol  logS: -0.02477  SlogP: -1.982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.357789  Sterimol/B1: 2.785  Sterimol/B2: 3.34921  Sterimol/B3: 4.60187
  Sterimol/B4: 5.11706  Sterimol/L: 10.518 
 
 Surface and Volume Properties
  Accessible surface: 371.713  Positive charged surface: 253.624  Negative charged surface: 118.089  Volume: 190.5
  Hydrophobic surface: 139.483  Hydrophilic surface: 232.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.