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NCID-ZINC01558492

 MMsINC code: MMs02221479
Type: Ionized
Formula: C11H14N2O8-2
SMILES:   O=C([O-])C[NH+](CC(=O)[O-])C1CC1[NH+](CC(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C11H16N2O8/c14-8(15)2-12(3-9(16)17)6-1-7(6)13(4-10(18)19)5-11(20)21/h6-7H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/p-2/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=73.9697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.239 g/mol  logS: -0.71331  SlogP: -10.1033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211829  Sterimol/B1: 2.7952  Sterimol/B2: 4.06479  Sterimol/B3: 4.0676
  Sterimol/B4: 5.91829  Sterimol/L: 11.7328 
 
 Surface and Volume Properties
  Accessible surface: 495.306  Positive charged surface: 236.276  Negative charged surface: 259.03  Volume: 255.625
  Hydrophobic surface: 139.363  Hydrophilic surface: 355.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 8  Basic groups: 2
  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: 0
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MMs02221478
NCID-ZINC01558492