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CHEMBRIDGE-ZINC02938097

 MMsINC code: MMs00742655
Type: Neutral
Formula: C17H22N2O3
SMILES:   Oc1cc(cc(O)c1)C(=O)N\N=C\C=C(/CCC=C(C)C)\C
InChI:   InChI=1/C17H22N2O3/c1-12(2)5-4-6-13(3)7-8-18-19-17(22)14-9-15(20)11-16(21)10-14/h5,7-11,20-21H,4,6H2,1-3H3,(H,19,22)/b13-7+,18-8+

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Potential Energy
Epot(MMFF94)=84.3843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.374 g/mol  logS: -4.05724  SlogP: 3.5061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219566  Sterimol/B1: 2.34451  Sterimol/B2: 2.41272  Sterimol/B3: 4.25226
  Sterimol/B4: 6.764  Sterimol/L: 19.8179 
 
 Surface and Volume Properties
  Accessible surface: 618.817  Positive charged surface: 386.247  Negative charged surface: 232.569  Volume: 309.625
  Hydrophobic surface: 420.046  Hydrophilic surface: 198.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.