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PUBCHEM-ZINC05591143

 MMsINC code: MMs03315791
Type: Ionized
Formula: C9H14N2O5-2
SMILES:   O=C([O-])C(C(NC(=O)N)C(=O)[O-])CCCC
InChI:   InChI=1/C9H16N2O5/c1-2-3-4-5(7(12)13)6(8(14)15)11-9(10)16/h5-6H,2-4H2,1H3,(H,12,13)(H,14,15)(H3,10,11,16)/p-2/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=4.79243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.22 g/mol  logS: -1.85225  SlogP: -2.6705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129197  Sterimol/B1: 3.44721  Sterimol/B2: 3.68049  Sterimol/B3: 3.96809
  Sterimol/B4: 5.30001  Sterimol/L: 12.2849 
 
 Surface and Volume Properties
  Accessible surface: 438.465  Positive charged surface: 243.44  Negative charged surface: 195.025  Volume: 205.125
  Hydrophobic surface: 163.321  Hydrophilic surface: 275.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs03315790
PUBCHEM-ZINC05591143