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NCID-ZINC01587884

 MMsINC code: MMs02243576
Type: Ionized
Formula: C12H18N2O8-2
SMILES:   O=C([O-])C[NH+](C(CC[NH+](CC(=O)[O-])CC(=O)[O-])C)CC(=O)[O-]
InChI:   InChI=1/C12H20N2O8/c1-8(14(6-11(19)20)7-12(21)22)2-3-13(4-9(15)16)5-10(17)18/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/p-2/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=74.6572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.282 g/mol  logS: -0.89168  SlogP: -9.4656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222531  Sterimol/B1: 2.45119  Sterimol/B2: 3.06224  Sterimol/B3: 6.08007
  Sterimol/B4: 7.27754  Sterimol/L: 11.9964 
 
 Surface and Volume Properties
  Accessible surface: 510.594  Positive charged surface: 251.024  Negative charged surface: 259.57  Volume: 275.625
  Hydrophobic surface: 161.708  Hydrophilic surface: 348.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 8  Basic groups: 2
  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: 0
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MMs02243575
NCID-ZINC01587884