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ACROSORGANICS-ZINC00154553

 MMsINC code: MMs00004936
Type: Neutral
Formula: C5H7NO4
SMILES:   OC(NC(=O)C=C)C(O)=O
InChI:   InChI=1/C5H7NO4/c1-2-3(7)6-4(8)5(9)10/h2,4,8H,1H2,(H,6,7)(H,9,10)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=17.4122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.114 g/mol  logS: 0.06663  SlogP: -1.3084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976165  Sterimol/B1: 3.01698  Sterimol/B2: 3.30242  Sterimol/B3: 3.33924
  Sterimol/B4: 3.42967  Sterimol/L: 10.9179 
 
 Surface and Volume Properties
  Accessible surface: 318.304  Positive charged surface: 166.986  Negative charged surface: 151.318  Volume: 124.875
  Hydrophobic surface: 85.77  Hydrophilic surface: 232.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00004937
ACROSORGANICS-ZINC00154553