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CHEMDIV-ZINC03030326

 MMsINC code: MMs00905172
Type: Neutral
Formula: C20H20ClNO5
SMILES:   Clc1ccc(cc1)CNC(=O)C1CC(OC1c1cc(OC)c(OC)cc1)=O
InChI:   InChI=1/C20H20ClNO5/c1-25-16-8-5-13(9-17(16)26-2)19-15(10-18(23)27-19)20(24)22-11-12-3-6-14(21)7-4-12/h3-9,15,19H,10-11H2,1-2H3,(H,22,24)/t15-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.835 g/mol  logS: -4.32937  SlogP: 3.6397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304  Sterimol/B1: 2.25589  Sterimol/B2: 2.28403  Sterimol/B3: 6.94329
  Sterimol/B4: 9.4624  Sterimol/L: 16.2092 
 
 Surface and Volume Properties
  Accessible surface: 596.827  Positive charged surface: 365.005  Negative charged surface: 231.822  Volume: 350.125
  Hydrophobic surface: 482.352  Hydrophilic surface: 114.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.