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NCID-ZINC01587149

 MMsINC code: MMs02243081
Type: Ionized
Formula: C5H7NO5-2
SMILES:   OCC(NCC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C5H9NO5/c7-2-3(5(10)11)6-1-4(8)9/h3,6-7H,1-2H2,(H,8,9)(H,10,11)/p-2/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=68.3377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.113 g/mol  logS: 0.33248  SlogP: -4.5633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161057  Sterimol/B1: 2.25438  Sterimol/B2: 2.93443  Sterimol/B3: 3.07266
  Sterimol/B4: 5.34635  Sterimol/L: 10.1943 
 
 Surface and Volume Properties
  Accessible surface: 318.627  Positive charged surface: 153.475  Negative charged surface: 165.152  Volume: 128.375
  Hydrophobic surface: 95.0554  Hydrophilic surface: 223.5716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs02243080
NCID-ZINC01587149