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KEYORGANICS-ZINC03884275

 MMsINC code: MMs02114288
Type: Ionized
Formula: C5H8NO4-
SMILES:   O=C([O-])C([NH2+]CC(=O)[O-])C
InChI:   InChI=1/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/p-1/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=25.7083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.122 g/mol  logS: -0.17288  SlogP: -4.5619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175875  Sterimol/B1: 2.18105  Sterimol/B2: 2.94784  Sterimol/B3: 3.24226
  Sterimol/B4: 5.25149  Sterimol/L: 10.7633 
 
 Surface and Volume Properties
  Accessible surface: 311.646  Positive charged surface: 163.198  Negative charged surface: 148.448  Volume: 124.25
  Hydrophobic surface: 99.4157  Hydrophilic surface: 212.2303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  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:


MMs02114287
KEYORGANICS-ZINC03884275