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PUBCHEM-ZINC05049749

 MMsINC code: MMs03193478
Type: Neutral
Formula: C21H21ClN2O5
SMILES:   Clc1cc(ccc1OC)C1NC(=O)NC(C)=C1C(OCc1ccc(OC)cc1)=O
InChI:   InChI=1/C21H21ClN2O5/c1-12-18(20(25)29-11-13-4-7-15(27-2)8-5-13)19(24-21(26)23-12)14-6-9-17(28-3)16(22)10-14/h4-10,19H,11H2,1-3H3,(H2,23,24,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.861 g/mol  logS: -5.12051  SlogP: 4.0904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125324  Sterimol/B1: 2.2871  Sterimol/B2: 2.62266  Sterimol/B3: 5.46979
  Sterimol/B4: 9.32878  Sterimol/L: 16.3091 
 
 Surface and Volume Properties
  Accessible surface: 632.212  Positive charged surface: 401.697  Negative charged surface: 230.515  Volume: 373.5
  Hydrophobic surface: 495.76  Hydrophilic surface: 136.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.