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PUBCHEM-ZINC04528972

 MMsINC code: MMs03128881
Type: Neutral
Formula: C21H21ClO4
SMILES:   Clc1cc(cc(C(=O)\C=C\c2ccc(cc2)C(C)C)c1O)C(C(O)=O)C
InChI:   InChI=1/C21H21ClO4/c1-12(2)15-7-4-14(5-8-15)6-9-19(23)17-10-16(13(3)21(25)26)11-18(22)20(17)24/h4-13,24H,1-3H3,(H,25,26)/b9-6+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.848 g/mol  logS: -6.07285  SlogP: 5.2532  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0432647  Sterimol/B1: 2.5007  Sterimol/B2: 4.03267  Sterimol/B3: 4.88901
  Sterimol/B4: 6.99853  Sterimol/L: 17.1324 
 
 Surface and Volume Properties
  Accessible surface: 650.05  Positive charged surface: 353.843  Negative charged surface: 296.207  Volume: 353.5
  Hydrophobic surface: 438.015  Hydrophilic surface: 212.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03128882
PUBCHEM-ZINC04528972