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CHEMBLOCK-ZINC04272452

 MMsINC code: MMs00546954
Type: Neutral
Formula: C17H20O4
SMILES:   o1c(cc(C(O)=O)c1C)-c1cc(C(C)C)c(OC)cc1C
InChI:   InChI=1/C17H20O4/c1-9(2)12-7-13(10(3)6-15(12)20-5)16-8-14(17(18)19)11(4)21-16/h6-9H,1-5H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.343 g/mol  logS: -5.37671  SlogP: 4.39364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940721  Sterimol/B1: 2.38913  Sterimol/B2: 2.99097  Sterimol/B3: 4.34793
  Sterimol/B4: 7.89352  Sterimol/L: 14.7213 
 
 Surface and Volume Properties
  Accessible surface: 545.521  Positive charged surface: 369.866  Negative charged surface: 175.655  Volume: 286.625
  Hydrophobic surface: 408.179  Hydrophilic surface: 137.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00546955
CHEMBLOCK-ZINC04272452