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PUBCHEM-ZINC05649492

 MMsINC code: MMs03335555
Type: Ionized
Formula: C17H21N2O3-
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)/p-1/b15-8+

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Potential Energy
Epot(MMFF94)=16.8572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.366 g/mol  logS: -2.5494  SlogP: 1.51121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224563  Sterimol/B1: 2.9895  Sterimol/B2: 3.75711  Sterimol/B3: 5.81924
  Sterimol/B4: 6.22221  Sterimol/L: 15.0367 
 
 Surface and Volume Properties
  Accessible surface: 540.925  Positive charged surface: 330.16  Negative charged surface: 210.765  Volume: 301.375
  Hydrophobic surface: 333.921  Hydrophilic surface: 207.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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MMs03335554
PUBCHEM-ZINC05649492