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PUBCHEM-ZINC06753374

 MMsINC code: MMs03850433
Type: Neutral
Formula: C8H12N2O8
SMILES:   O1C2(NC(=O)N(O)C2=O)C(O)C(O)C(O)C1CO
InChI:   InChI=1/C8H12N2O8/c11-1-2-3(12)4(13)5(14)8(18-2)6(15)10(17)7(16)9-8/h2-5,11-14,17H,1H2,(H,9,16)/t2-,3-,4+,5+,8-/m1/s1

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Potential Energy
Epot(MMFF94)=95.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.19 g/mol  logS: 0.51885  SlogP: -3.9025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20557  Sterimol/B1: 3.32815  Sterimol/B2: 3.65177  Sterimol/B3: 4.1181
  Sterimol/B4: 6.55501  Sterimol/L: 11.4179 
 
 Surface and Volume Properties
  Accessible surface: 416.159  Positive charged surface: 258.501  Negative charged surface: 157.658  Volume: 198.5
  Hydrophobic surface: 83.7467  Hydrophilic surface: 332.4123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03850434
PUBCHEM-ZINC06753374