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NCID-ZINC05013187

 MMsINC code: MMs02428260
Type: Tautomer
Formula: C10H15NO3
SMILES:   O=C1\C(=C(\O)/C)\C(=O)NC1C(CC)C
InChI:   InChI=1/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,12H,4H2,1-3H3,(H,11,14)/b7-6+/t5-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=41.8798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.234 g/mol  logS: -1.68612  SlogP: 0.932  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111252  Sterimol/B1: 2.94047  Sterimol/B2: 3.69026  Sterimol/B3: 3.99227
  Sterimol/B4: 4.10474  Sterimol/L: 12.6103 
 
 Surface and Volume Properties
  Accessible surface: 391.647  Positive charged surface: 248.667  Negative charged surface: 142.98  Volume: 193.25
  Hydrophobic surface: 221.976  Hydrophilic surface: 169.671
 
 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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Parent related molecule:


MMs02428257
NCID-ZINC05013187