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IBS-ZINC02090496

 MMsINC code: MMs01782097
Type: Neutral
Formula: C7H10N2O7
SMILES:   OC(=O)C(NC(=O)C(=O)NCC(O)=O)CO
InChI:   InChI=1/C7H10N2O7/c10-2-3(7(15)16)9-6(14)5(13)8-1-4(11)12/h3,10H,1-2H2,(H,8,13)(H,9,14)(H,11,12)(H,15,16)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=45.3856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.164 g/mol  logS: 0.27518  SlogP: -3.2511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059134  Sterimol/B1: 2.21504  Sterimol/B2: 3.17466  Sterimol/B3: 3.23941
  Sterimol/B4: 5.12493  Sterimol/L: 14.841 
 
 Surface and Volume Properties
  Accessible surface: 430.252  Positive charged surface: 268.692  Negative charged surface: 161.56  Volume: 185.375
  Hydrophobic surface: 89.1462  Hydrophilic surface: 341.1058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs01782098
IBS-ZINC02090496