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PUBCHEM-ZINC06437690

 MMsINC code: MMs03728186
Type: Neutral
Formula: C9H14N2O7
SMILES:   O1C2(NC(=O)N(C)C2=O)C(O)C(O)C(O)C1CO
InChI:   InChI=1/C9H14N2O7/c1-11-7(16)9(10-8(11)17)6(15)5(14)4(13)3(2-12)18-9/h3-6,12-15H,2H2,1H3,(H,10,17)/t3-,4-,5+,6+,9+/m1/s1

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Potential Energy
Epot(MMFF94)=57.7575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.218 g/mol  logS: 0.42823  SlogP: -3.6619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240723  Sterimol/B1: 2.49833  Sterimol/B2: 4.45016  Sterimol/B3: 5.01046
  Sterimol/B4: 5.34734  Sterimol/L: 11.2449 
 
 Surface and Volume Properties
  Accessible surface: 427.512  Positive charged surface: 309.1  Negative charged surface: 118.412  Volume: 209.125
  Hydrophobic surface: 158.615  Hydrophilic surface: 268.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03728187
PUBCHEM-ZINC06437690