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CHEMBLOCK-ZINC01436637

 MMsINC code: MMs00525168
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.201 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: 0.174912  Sterimol/B1: 2.15738  Sterimol/B2: 3.37584  Sterimol/B3: 5.55762
  Sterimol/B4: 8.89331  Sterimol/L: 16.5561 
 
 Surface and Volume Properties
  Accessible surface: 622.121  Positive charged surface: 338.68  Negative charged surface: 283.441  Volume: 374.375
  Hydrophobic surface: 586.164  Hydrophilic surface: 35.957
 
 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.