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PUBCHEM-ZINC05793148

 MMsINC code: MMs03388383
Type: Ionized
Formula: C19H18ClO4-
SMILES:   Clc1cc(ccc1OCc1cc(C)c(OCC=C)cc1)CC(=O)[O-]
InChI:   InChI=1/C19H19ClO4/c1-3-8-23-17-6-5-15(9-13(17)2)12-24-18-7-4-14(10-16(18)20)11-19(21)22/h3-7,9-10H,1,8,11-12H2,2H3,(H,21,22)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.802 g/mol  logS: -4.93585  SlogP: 3.35099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307012  Sterimol/B1: 2.10823  Sterimol/B2: 2.80106  Sterimol/B3: 4.96407
  Sterimol/B4: 6.4719  Sterimol/L: 20.2894 
 
 Surface and Volume Properties
  Accessible surface: 628.048  Positive charged surface: 331.699  Negative charged surface: 296.349  Volume: 327.625
  Hydrophobic surface: 476.807  Hydrophilic surface: 151.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03388382
PUBCHEM-ZINC05793148