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PUBCHEM-ZINC06753363

 MMsINC code: MMs03850416
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)=104.698 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: 0.227828  Sterimol/B1: 3.32667  Sterimol/B2: 3.72507  Sterimol/B3: 3.93721
  Sterimol/B4: 6.54743  Sterimol/L: 11.0617 
 
 Surface and Volume Properties
  Accessible surface: 414.015  Positive charged surface: 264.236  Negative charged surface: 149.779  Volume: 197.5
  Hydrophobic surface: 88.6263  Hydrophilic surface: 325.3887
 
 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


MMs03850417
PUBCHEM-ZINC06753363