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NCID-ZINC05503476

 MMsINC code: MMs02469225
Type: Tautomer
Formula: C14H19NO4
SMILES:   O=C1/C(/CC(CC1C)C)=C(/O)\CC1CC(=O)NC1=O
InChI:   InChI=1/C14H19NO4/c1-7-3-8(2)13(18)10(4-7)11(16)5-9-6-12(17)15-14(9)19/h7-9,16H,3-6H2,1-2H3,(H,15,17,19)/b11-10-/t7-,8+,9-/m1/s1

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Potential Energy
Epot(MMFF94)=41.4027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.309 g/mol  logS: -1.68708  SlogP: 1.4864  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0863658  Sterimol/B1: 2.18846  Sterimol/B2: 3.06141  Sterimol/B3: 3.36131
  Sterimol/B4: 7.30571  Sterimol/L: 13.9241 
 
 Surface and Volume Properties
  Accessible surface: 476.083  Positive charged surface: 312.52  Negative charged surface: 163.562  Volume: 250.25
  Hydrophobic surface: 262.945  Hydrophilic surface: 213.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02469223
NCID-ZINC05503476