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ASINEX-ZINC00295633

 MMsINC code: MMs00111998
Type: Neutral
Formula: C19H21NO3
SMILES:   Oc1ccc(cc1\N=C\c1ccc(cc1)C(OC)=O)C(C)(C)C
InChI:   InChI=1/C19H21NO3/c1-19(2,3)15-9-10-17(21)16(11-15)20-12-13-5-7-14(8-6-13)18(22)23-4/h5-12,21H,1-4H3/b20-12+

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Potential Energy
Epot(MMFF94)=97.7217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.381 g/mol  logS: -5.34898  SlogP: 4.2269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342979  Sterimol/B1: 3.33315  Sterimol/B2: 3.79369  Sterimol/B3: 3.88798
  Sterimol/B4: 5.78107  Sterimol/L: 18.4751 
 
 Surface and Volume Properties
  Accessible surface: 600.446  Positive charged surface: 399.48  Negative charged surface: 200.966  Volume: 315
  Hydrophobic surface: 443.628  Hydrophilic surface: 156.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.