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PUBCHEM-ZINC00395763

 MMsINC code: MMs02673227
Type: Neutral
Formula: C17H17ClO4
SMILES:   Clc1cc(ccc1OCc1cc(C)c(OC)cc1)CC(O)=O
InChI:   InChI=1/C17H17ClO4/c1-11-7-13(4-5-15(11)21-2)10-22-16-6-3-12(8-14(16)18)9-17(19)20/h3-8H,9-10H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.772 g/mol  logS: -4.17917  SlogP: 4.12949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472365  Sterimol/B1: 2.17233  Sterimol/B2: 3.67459  Sterimol/B3: 4.86518
  Sterimol/B4: 6.2413  Sterimol/L: 18.7982 
 
 Surface and Volume Properties
  Accessible surface: 580.277  Positive charged surface: 354.197  Negative charged surface: 226.08  Volume: 297.5
  Hydrophobic surface: 477.733  Hydrophilic surface: 102.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02673228
PUBCHEM-ZINC00395763