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CHEMBLOCK-ZINC01064311

 MMsINC code: MMs00512340
Type: Neutral
Formula: C24H20ClNO
SMILES:   Clc1cc(NC(=O)C2C3c4c(C(c5c3cccc5)C2C)cccc4)ccc1
InChI:   InChI=1/C24H20ClNO/c1-14-21-17-9-2-4-11-19(17)23(20-12-5-3-10-18(20)21)22(14)24(27)26-16-8-6-7-15(25)13-16/h2-14,21-23H,1H3,(H,26,27)/t14-,21-,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.883 g/mol  logS: -6.76084  SlogP: 5.8218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217743  Sterimol/B1: 2.31572  Sterimol/B2: 2.42677  Sterimol/B3: 6.36991
  Sterimol/B4: 8.26881  Sterimol/L: 16.1796 
 
 Surface and Volume Properties
  Accessible surface: 609.62  Positive charged surface: 321.278  Negative charged surface: 288.343  Volume: 356.625
  Hydrophobic surface: 563.969  Hydrophilic surface: 45.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.