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PUBCHEM-ZINC05926103

 MMsINC code: MMs03446710
Type: Neutral
Formula: C15H18N2O3
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1nc(cc(c1)C)C
InChI:   InChI=1/C15H18N2O3/c1-9-7-10(2)16-13(8-9)17-14(18)11-5-3-4-6-12(11)15(19)20/h3-4,7-8,11-12H,5-6H2,1-2H3,(H,19,20)(H,16,17,18)/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=39.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.32 g/mol  logS: -1.3547  SlogP: 2.30394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506309  Sterimol/B1: 2.51126  Sterimol/B2: 2.68685  Sterimol/B3: 3.94489
  Sterimol/B4: 6.87651  Sterimol/L: 14.8231 
 
 Surface and Volume Properties
  Accessible surface: 514.891  Positive charged surface: 339.212  Negative charged surface: 175.68  Volume: 263.5
  Hydrophobic surface: 370.029  Hydrophilic surface: 144.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03446711
PUBCHEM-ZINC05926103