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PUBCHEM-ZINC06437689

 MMsINC code: MMs03728185
Type: Ionized
Formula: C9H13N2O7-
SMILES:   O1C2(NC(=O)N(C)C2=O)C([O-])C(O)C(O)C1CO
InChI:   InChI=1/C9H13N2O7/c1-11-7(16)9(10-8(11)17)6(15)5(14)4(13)3(2-12)18-9/h3-6,12-14H,2H2,1H3,(H,10,17)/q-1/t3-,4-,5+,6-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=31.9553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.21 g/mol  logS: 0.35671  SlogP: -3.2237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209589  Sterimol/B1: 2.54306  Sterimol/B2: 4.92593  Sterimol/B3: 4.93917
  Sterimol/B4: 4.95105  Sterimol/L: 11.3649 
 
 Surface and Volume Properties
  Accessible surface: 417.475  Positive charged surface: 272.371  Negative charged surface: 145.104  Volume: 207.5
  Hydrophobic surface: 173.736  Hydrophilic surface: 243.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 1  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: 1
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MMs03728184
PUBCHEM-ZINC06437689