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PUBCHEM-ZINC03833817

 MMsINC code: MMs03077495
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+/m1/s1

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Potential Energy
Epot(MMFF94)=54.2253 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: 0.199186  Sterimol/B1: 3.08872  Sterimol/B2: 3.25765  Sterimol/B3: 4.13542
  Sterimol/B4: 6.28347  Sterimol/L: 10.7515 
 
 Surface and Volume Properties
  Accessible surface: 399.345  Positive charged surface: 264.875  Negative charged surface: 134.47  Volume: 189.625
  Hydrophobic surface: 79.8123  Hydrophilic surface: 319.5327
 
 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


MMs03077496
PUBCHEM-ZINC03833817