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PUBCHEM-ZINC06753408

 MMsINC code: MMs03850483
Type: Neutral
Formula: C8H12N2O7
SMILES:   O1C2(NC(=O)NC2=O)C(O)C(O)C(O)C1CO
InChI:   InChI=1/C8H12N2O7/c11-1-2-3(12)4(13)5(14)8(17-2)6(15)9-7(16)10-8/h2-5,11-14H,1H2,(H2,9,10,15,16)/t2-,3+,4-,5-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=77.6897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.191 g/mol  logS: 0.32224  SlogP: -4.0041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277736  Sterimol/B1: 3.19599  Sterimol/B2: 3.43041  Sterimol/B3: 3.86579
  Sterimol/B4: 5.45904  Sterimol/L: 10.5749 
 
 Surface and Volume Properties
  Accessible surface: 393.329  Positive charged surface: 274.263  Negative charged surface: 119.066  Volume: 190
  Hydrophobic surface: 87.2279  Hydrophilic surface: 306.1011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs03850484
PUBCHEM-ZINC06753408