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CHEMSTAR-ZINC04155904

 MMsINC code: MMs01109417
Type: Neutral
Formula: C15H20N2O3
SMILES:   OC(=O)CC\C(=N/NC(=O)CC(C)C)\c1ccccc1
InChI:   InChI=1/C15H20N2O3/c1-11(2)10-14(18)17-16-13(8-9-15(19)20)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,17,18)(H,19,20)/b16-13+

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Potential Energy
Epot(MMFF94)=64.0588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.336 g/mol  logS: -3.0683  SlogP: 2.4178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497236  Sterimol/B1: 2.16762  Sterimol/B2: 4.24727  Sterimol/B3: 4.24829
  Sterimol/B4: 8.01702  Sterimol/L: 15.724 
 
 Surface and Volume Properties
  Accessible surface: 544.611  Positive charged surface: 335.272  Negative charged surface: 209.339  Volume: 277
  Hydrophobic surface: 362.194  Hydrophilic surface: 182.417
 
 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


MMs01109418
CHEMSTAR-ZINC04155904