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CHEMBLOCK-ZINC01436635

 MMsINC code: MMs00525166
Type: Neutral
Formula: C25H22ClNO
SMILES:   Clc1cccc(NC(=O)C2C3c4c(C(c5c3cccc5)C2C)cccc4)c1C
InChI:   InChI=1/C25H22ClNO/c1-14-20(26)12-7-13-21(14)27-25(28)23-15(2)22-16-8-3-5-10-18(16)24(23)19-11-6-4-9-17(19)22/h3-13,15,22-24H,1-2H3,(H,27,28)/t15-,22-,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.91 g/mol  logS: -6.92131  SlogP: 6.13022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168822  Sterimol/B1: 2.25294  Sterimol/B2: 3.83755  Sterimol/B3: 5.11247
  Sterimol/B4: 8.54284  Sterimol/L: 16.6099 
 
 Surface and Volume Properties
  Accessible surface: 618.915  Positive charged surface: 341.118  Negative charged surface: 277.797  Volume: 372.625
  Hydrophobic surface: 589.533  Hydrophilic surface: 29.382
 
 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.