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NCID-ZINC04403295

 MMsINC code: MMs02384688
Type: Neutral
Formula: C13H20N2O7
SMILES:   OC(C(O)C(O)C(=O)NNc1ccccc1)C(O)C(O)CO
InChI:   InChI=1/C13H20N2O7/c16-6-8(17)9(18)10(19)11(20)12(21)13(22)15-14-7-4-2-1-3-5-7/h1-5,8-12,14,16-21H,6H2,(H,15,22)/t8-,9-,10-,11+,12-/m1/s1

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Potential Energy
Epot(MMFF94)=142.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.31 g/mol  logS: -0.06902  SlogP: -3.0735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384285  Sterimol/B1: 2.63219  Sterimol/B2: 3.02411  Sterimol/B3: 3.50031
  Sterimol/B4: 6.65719  Sterimol/L: 17.4642 
 
 Surface and Volume Properties
  Accessible surface: 545.207  Positive charged surface: 332.182  Negative charged surface: 213.025  Volume: 278.25
  Hydrophobic surface: 287.863  Hydrophilic surface: 257.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  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: no related molecules available.