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NCID-ZINC01727101

 MMsINC code: MMs02350728
Type: Neutral
Formula: C5H7NO4
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)/t2-,3-/m1/s1

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Potential Energy
Epot(MMFF94)=16.7482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.114 g/mol  logS: -0.31182  SlogP: -0.4321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241644  Sterimol/B1: 2.56965  Sterimol/B2: 2.67742  Sterimol/B3: 3.50477
  Sterimol/B4: 4.80164  Sterimol/L: 9.23145 
 
 Surface and Volume Properties
  Accessible surface: 294.052  Positive charged surface: 178.319  Negative charged surface: 115.733  Volume: 117.75
  Hydrophobic surface: 84.3639  Hydrophilic surface: 209.6881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02350729
NCID-ZINC01727101