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NCID-ZINC05328800

 MMsINC code: MMs02451696
Type: Neutral
Formula: C5H7NO4
SMILES:   OC1CC(NC1=O)C(O)=O
InChI:   InChI=1/C5H7NO4/c7-3-1-2(5(9)10)6-4(3)8/h2-3,7H,1H2,(H,6,8)(H,9,10)/t2-,3+/m1/s1

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Potential Energy
Epot(MMFF94)=26.7962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.114 g/mol  logS: 0.09298  SlogP: -1.6796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210725  Sterimol/B1: 2.31801  Sterimol/B2: 2.60342  Sterimol/B3: 3.68159
  Sterimol/B4: 4.61557  Sterimol/L: 9.50447 
 
 Surface and Volume Properties
  Accessible surface: 296.311  Positive charged surface: 185.281  Negative charged surface: 111.031  Volume: 118.375
  Hydrophobic surface: 78.7161  Hydrophilic surface: 217.5949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02451697
NCID-ZINC05328800