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NCID-ZINC04403317

 MMsINC code: MMs02384699
Type: Neutral
Formula: C13H20N2O6
SMILES:   OC(C(O)C(O)C(=O)NNc1ccccc1)C(O)C(O)C
InChI:   InChI=1/C13H20N2O6/c1-7(16)9(17)10(18)11(19)12(20)13(21)15-14-8-5-3-2-4-6-8/h2-7,9-12,14,16-20H,1H3,(H,15,21)/t7-,9+,10+,11+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=125.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.311 g/mol  logS: -0.59877  SlogP: -2.0459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413156  Sterimol/B1: 2.54046  Sterimol/B2: 2.80502  Sterimol/B3: 4.07289
  Sterimol/B4: 6.60708  Sterimol/L: 16.6717 
 
 Surface and Volume Properties
  Accessible surface: 534.285  Positive charged surface: 330.384  Negative charged surface: 203.901  Volume: 272.75
  Hydrophobic surface: 301.659  Hydrophilic surface: 232.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules: no related molecules available.