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CHEMDIV-ZINC04911445

 MMsINC code: MMs00964854
Type: Neutral
Formula: C22H24ClNO3
SMILES:   Clc1ccc(cc1)C1CC(=O)c2c([nH]c(C(OC3CCCC3C)=O)c2C)C1
InChI:   InChI=1/C22H24ClNO3/c1-12-4-3-5-19(12)27-22(26)21-13(2)20-17(24-21)10-15(11-18(20)25)14-6-8-16(23)9-7-14/h6-9,12,15,19,24H,3-5,10-11H2,1-2H3/t12-,15+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.891 g/mol  logS: -4.64275  SlogP: 5.23459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567513  Sterimol/B1: 2.0579  Sterimol/B2: 3.12878  Sterimol/B3: 4.21896
  Sterimol/B4: 8.64708  Sterimol/L: 19.3329 
 
 Surface and Volume Properties
  Accessible surface: 651.273  Positive charged surface: 395.534  Negative charged surface: 255.739  Volume: 366.25
  Hydrophobic surface: 550.603  Hydrophilic surface: 100.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.