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PUBCHEM-ZINC06031676

 MMsINC code: MMs03504284
Type: Neutral
Formula: C6H9NO3
SMILES:   O1C(C)C(NC(=O)C)C1=O
InChI:   InChI=1/C6H9NO3/c1-3-5(6(9)10-3)7-4(2)8/h3,5H,1-2H3,(H,7,8)/t3-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=28.4032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.142 g/mol  logS: -0.65469  SlogP: -0.5636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149797  Sterimol/B1: 2.12663  Sterimol/B2: 3.21453  Sterimol/B3: 3.41452
  Sterimol/B4: 5.1091  Sterimol/L: 9.50465 
 
 Surface and Volume Properties
  Accessible surface: 321.162  Positive charged surface: 152.972  Negative charged surface: 132.12  Volume: 131.75
  Hydrophobic surface: 171.635  Hydrophilic surface: 149.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.