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NCID-ZINC01576043

 MMsINC code: MMs02234661
Type: Neutral
Formula: C9H14N2O6
SMILES:   OC(=O)C(NC(=O)C(NC(=O)C)C)CC(O)=O
InChI:   InChI=1/C9H14N2O6/c1-4(10-5(2)12)8(15)11-6(9(16)17)3-7(13)14/h4,6H,3H2,1-2H3,(H,10,12)(H,11,15)(H,13,14)(H,16,17)/t4-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=24.0646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.219 g/mol  logS: -0.14385  SlogP: -1.4449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697477  Sterimol/B1: 2.73037  Sterimol/B2: 2.77684  Sterimol/B3: 3.49482
  Sterimol/B4: 6.86681  Sterimol/L: 13.3034 
 
 Surface and Volume Properties
  Accessible surface: 455.797  Positive charged surface: 276.223  Negative charged surface: 179.574  Volume: 213.25
  Hydrophobic surface: 185.425  Hydrophilic surface: 270.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02234662
NCID-ZINC01576043