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PUBCHEM-ZINC05537822

 MMsINC code: MMs03301558
Type: Neutral
Formula: C18H20N2O3
SMILES:   O(C(=O)C)C1C(Cc2n(nc(c2C1=O)C)-c1ccccc1)(C)C
InChI:   InChI=1/C18H20N2O3/c1-11-15-14(20(19-11)13-8-6-5-7-9-13)10-18(3,4)17(16(15)22)23-12(2)21/h5-9,17H,10H2,1-4H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=89.4811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.369 g/mol  logS: -3.51472  SlogP: 2.87739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26264  Sterimol/B1: 2.03209  Sterimol/B2: 4.40668  Sterimol/B3: 5.08356
  Sterimol/B4: 8.48638  Sterimol/L: 13.9955 
 
 Surface and Volume Properties
  Accessible surface: 561.334  Positive charged surface: 324.609  Negative charged surface: 236.725  Volume: 305.625
  Hydrophobic surface: 453.467  Hydrophilic surface: 107.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.