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PUBCHEM-ZINC03100848

 MMsINC code: MMs02993727
Type: Ionized
Formula: C11H17N2O5-
SMILES:   O=C(N(C(CC)C(=O)[O-])CN(C(=O)C)C(=O)C)C
InChI:   InChI=1/C11H18N2O5/c1-5-10(11(17)18)13(9(4)16)6-12(7(2)14)8(3)15/h10H,5-6H2,1-4H3,(H,17,18)/p-1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=22.2355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.266 g/mol  logS: -0.62386  SlogP: -1.2841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.350464  Sterimol/B1: 2.5287  Sterimol/B2: 3.6653  Sterimol/B3: 5.4765
  Sterimol/B4: 6.32093  Sterimol/L: 11.0524 
 
 Surface and Volume Properties
  Accessible surface: 430.829  Positive charged surface: 227.649  Negative charged surface: 203.18  Volume: 243
  Hydrophobic surface: 249.924  Hydrophilic surface: 180.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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: 1
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Parent related molecule:


MMs02993726
PUBCHEM-ZINC03100848