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NCID-ZINC05085333

 MMsINC code: MMs02438754
Type: Ionized
Formula: C5H6NO4-
SMILES:   O1C(C)C(NC1=O)C(=O)[O-]
InChI:   InChI=1/C5H7NO4/c1-2-3(4(7)8)6-5(9)10-2/h2-3H,1H3,(H,6,9)(H,7,8)/p-1/t2-,3-/m0/s1

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Potential Energy
Epot(MMFF94)=12.8865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.106 g/mol  logS: -0.57227  SlogP: -1.7668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31381  Sterimol/B1: 2.46583  Sterimol/B2: 2.56322  Sterimol/B3: 3.57642
  Sterimol/B4: 5.57195  Sterimol/L: 8.40374 
 
 Surface and Volume Properties
  Accessible surface: 285.777  Positive charged surface: 151.939  Negative charged surface: 133.838  Volume: 117.25
  Hydrophobic surface: 89.8521  Hydrophilic surface: 195.9249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs02438753
NCID-ZINC05085333