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PUBCHEM-ZINC03833816

 MMsINC code: MMs03077494
Type: Ionized
Formula: C8H11N2O8-
SMILES:   O1C2(NC(=O)N(O)C2=O)C([O-])C(O)C(O)C1CO
InChI:   InChI=1/C8H11N2O8/c11-1-2-3(12)4(13)5(14)8(18-2)6(15)10(17)7(16)9-8/h2-5,11-13,17H,1H2,(H,9,16)/q-1/t2-,3-,4+,5-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=63.0017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.182 g/mol  logS: 0.44733  SlogP: -3.4643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201609  Sterimol/B1: 2.96401  Sterimol/B2: 3.46132  Sterimol/B3: 3.99961
  Sterimol/B4: 6.81803  Sterimol/L: 11.009 
 
 Surface and Volume Properties
  Accessible surface: 403.213  Positive charged surface: 221.486  Negative charged surface: 181.728  Volume: 196.5
  Hydrophobic surface: 95.4783  Hydrophilic surface: 307.7347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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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Parent related molecule:


MMs03077493
PUBCHEM-ZINC03833816