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NCID-ZINC04715386

 MMsINC code: MMs02396466
Type: Tautomer
Formula: C10H15NO3
SMILES:   O=C1\C(=C(/O)\C)\C(=O)NC1CC(C)C
InChI:   InChI=1/C10H15NO3/c1-5(2)4-7-9(13)8(6(3)12)10(14)11-7/h5,7,12H,4H2,1-3H3,(H,11,14)/b8-6-/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=39.0099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.234 g/mol  logS: -1.99957  SlogP: 0.932  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103113  Sterimol/B1: 2.27085  Sterimol/B2: 3.33947  Sterimol/B3: 4.76108
  Sterimol/B4: 4.90968  Sterimol/L: 12.5933 
 
 Surface and Volume Properties
  Accessible surface: 407.648  Positive charged surface: 259.579  Negative charged surface: 148.069  Volume: 193.25
  Hydrophobic surface: 226.208  Hydrophilic surface: 181.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02396463
NCID-ZINC04715386