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CHEMDIV-ZINC04910551

 MMsINC code: MMs00964394
Type: Neutral
Formula: C22H24ClNO3
SMILES:   Clc1ccccc1C1CC(=O)c2c([nH]c(C(OC3CCCC3C)=O)c2C)C1
InChI:   InChI=1/C22H24ClNO3/c1-12-6-5-9-19(12)27-22(26)21-13(2)20-17(24-21)10-14(11-18(20)25)15-7-3-4-8-16(15)23/h3-4,7-8,12,14,19,24H,5-6,9-11H2,1-2H3/t12-,14+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3446 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: 0.0603335  Sterimol/B1: 2.05127  Sterimol/B2: 3.10758  Sterimol/B3: 5.35764
  Sterimol/B4: 8.14429  Sterimol/L: 18.2078 
 
 Surface and Volume Properties
  Accessible surface: 646.307  Positive charged surface: 393.639  Negative charged surface: 252.668  Volume: 366.5
  Hydrophobic surface: 545.638  Hydrophilic surface: 100.669
 
 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.