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CHEMBRIDGE-ZINC01050139

 MMsINC code: MMs00652939
Type: Neutral
Formula: C22H21NO4
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1ccc(cc1C(=O)c1ccccc1)C
InChI:   InChI=1/C22H21NO4/c1-14-11-12-19(18(13-14)20(24)15-7-3-2-4-8-15)23-21(25)16-9-5-6-10-17(16)22(26)27/h2-8,11-13,16-17H,9-10H2,1H3,(H,23,25)(H,26,27)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.413 g/mol  logS: -4.061  SlogP: 3.83152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204885  Sterimol/B1: 2.55948  Sterimol/B2: 4.6376  Sterimol/B3: 5.05497
  Sterimol/B4: 9.93398  Sterimol/L: 14.8387 
 
 Surface and Volume Properties
  Accessible surface: 620.398  Positive charged surface: 366.561  Negative charged surface: 253.837  Volume: 346.875
  Hydrophobic surface: 474.778  Hydrophilic surface: 145.62
 
 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


MMs00652940
CHEMBRIDGE-ZINC01050139