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PUBCHEM-ZINC05649492

 MMsINC code: MMs03335554
Type: Neutral
Formula: C17H22N2O3
SMILES:   O=C1N\C(=C\c2[nH]c(C)c(CCC(O)=O)c2C)\C(CC)=C1C
InChI:   InChI=1/C17H22N2O3/c1-5-12-10(3)17(22)19-15(12)8-14-9(2)13(11(4)18-14)6-7-16(20)21/h8,18H,5-7H2,1-4H3,(H,19,22)(H,20,21)/b15-8+

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Potential Energy
Epot(MMFF94)=71.8081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.374 g/mol  logS: -2.28895  SlogP: 2.84591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14795  Sterimol/B1: 2.09265  Sterimol/B2: 3.76824  Sterimol/B3: 4.63057
  Sterimol/B4: 7.16009  Sterimol/L: 15.2945 
 
 Surface and Volume Properties
  Accessible surface: 531.692  Positive charged surface: 329.986  Negative charged surface: 201.706  Volume: 297.125
  Hydrophobic surface: 327.718  Hydrophilic surface: 203.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03335555
PUBCHEM-ZINC05649492