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ASINEX-ZINC02080144

 MMsINC code: MMs00263496
Type: Neutral
Formula: C18H20ClNO3
SMILES:   Clc1cc(C)c(OCCCC(=O)Nc2ccc(OC)cc2)cc1
InChI:   InChI=1/C18H20ClNO3/c1-13-12-14(19)5-10-17(13)23-11-3-4-18(21)20-15-6-8-16(22-2)9-7-15/h5-10,12H,3-4,11H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.815 g/mol  logS: -4.46052  SlogP: 4.45472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013528  Sterimol/B1: 1.97583  Sterimol/B2: 2.7379  Sterimol/B3: 3.23637
  Sterimol/B4: 6.69569  Sterimol/L: 22.0125 
 
 Surface and Volume Properties
  Accessible surface: 623.451  Positive charged surface: 387.381  Negative charged surface: 236.07  Volume: 318.625
  Hydrophobic surface: 570.531  Hydrophilic surface: 52.92
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.