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CHEMBRIDGE-ZINC04957960

 MMsINC code: MMs00815724
Type: Neutral
Formula: C14H20N2O3
SMILES:   o1nc(c/2c1CC(C\C\2=N\OC(=O)C)(C)C)CCC
InChI:   InChI=1/C14H20N2O3/c1-5-6-10-13-11(16-18-9(2)17)7-14(3,4)8-12(13)19-15-10/h5-8H2,1-4H3/b16-11-

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Potential Energy
Epot(MMFF94)=108.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.325 g/mol  logS: -3.34813  SlogP: 2.86664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074485  Sterimol/B1: 3.36068  Sterimol/B2: 3.43709  Sterimol/B3: 3.6649
  Sterimol/B4: 6.57307  Sterimol/L: 13.5729 
 
 Surface and Volume Properties
  Accessible surface: 476.663  Positive charged surface: 309.288  Negative charged surface: 167.376  Volume: 259.75
  Hydrophobic surface: 346.906  Hydrophilic surface: 129.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.