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PUBCHEM-ZINC03608175

 MMsINC code: MMs03020849
Type: Neutral
Formula: C19H21ClO3
SMILES:   Clc1cc(ccc1Oc1ccc(cc1CC(O)=O)C)C(CC)C
InChI:   InChI=1/C19H21ClO3/c1-4-13(3)14-6-8-18(16(20)10-14)23-17-7-5-12(2)9-15(17)11-19(21)22/h5-10,13H,4,11H2,1-3H3,(H,21,22)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.827 g/mol  logS: -6.42625  SlogP: 5.58129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680406  Sterimol/B1: 3.839  Sterimol/B2: 4.46509  Sterimol/B3: 5.38979
  Sterimol/B4: 5.47234  Sterimol/L: 16.0055 
 
 Surface and Volume Properties
  Accessible surface: 584.123  Positive charged surface: 360.518  Negative charged surface: 223.605  Volume: 323
  Hydrophobic surface: 461.867  Hydrophilic surface: 122.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03020850
PUBCHEM-ZINC03608175