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IBS-ZINC05424113

 MMsINC code: MMs01946087
Type: Neutral
Formula: C23H18ClNO3
SMILES:   Clc1ccccc1COc1cc(O)c(cc1)-c1onc(C)c1-c1ccccc1
InChI:   InChI=1/C23H18ClNO3/c1-15-22(16-7-3-2-4-8-16)23(28-25-15)19-12-11-18(13-21(19)26)27-14-17-9-5-6-10-20(17)24/h2-13,26H,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.854 g/mol  logS: -7.3568  SlogP: 6.52142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262305  Sterimol/B1: 3.39258  Sterimol/B2: 3.49252  Sterimol/B3: 4.83186
  Sterimol/B4: 6.90756  Sterimol/L: 18.6398 
 
 Surface and Volume Properties
  Accessible surface: 648.801  Positive charged surface: 336.848  Negative charged surface: 311.953  Volume: 363
  Hydrophobic surface: 575.413  Hydrophilic surface: 73.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.