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PUBCHEM-ZINC05187272

 MMsINC code: MMs03221585
Type: Tautomer
Formula: C6H11NO3
SMILES:   OC(C(\N=C/C)C(O)=O)C
InChI:   InChI=1/C6H11NO3/c1-3-7-5(4(2)8)6(9)10/h3-5,8H,1-2H3,(H,9,10)/b7-3+/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=3.10487e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.158 g/mol  logS: 0.15427  SlogP: -0.0889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138976  Sterimol/B1: 3.14368  Sterimol/B2: 3.31797  Sterimol/B3: 3.37957
  Sterimol/B4: 4.17103  Sterimol/L: 10.2608 
 
 Surface and Volume Properties
  Accessible surface: 337.219  Positive charged surface: 230.522  Negative charged surface: 106.698  Volume: 141.25
  Hydrophobic surface: 180.385  Hydrophilic surface: 156.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs03221584
PUBCHEM-ZINC05187272