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IBS-ZINC02121910

 MMsINC code: MMs01790379
Type: Neutral
Formula: C21H20N2O4
SMILES:   O1CC(=Cc2c1cccc2)C(N1CCC1=O)C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C21H20N2O4/c1-26-17-8-6-16(7-9-17)22-21(25)20(23-11-10-19(23)24)15-12-14-4-2-3-5-18(14)27-13-15/h2-9,12,20H,10-11,13H2,1H3,(H,22,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.401 g/mol  logS: -4.21722  SlogP: 2.7106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953885  Sterimol/B1: 3.47394  Sterimol/B2: 4.21133  Sterimol/B3: 4.50898
  Sterimol/B4: 8.73202  Sterimol/L: 16.314 
 
 Surface and Volume Properties
  Accessible surface: 627.549  Positive charged surface: 355.55  Negative charged surface: 207.244  Volume: 345.875
  Hydrophobic surface: 515.462  Hydrophilic surface: 112.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.