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CHEMBLOCK-ZINC04272452

 MMsINC code: MMs00546955
Type: Ionized
Formula: C17H19O4-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.335 g/mol  logS: -5.63716  SlogP: 3.05894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855054  Sterimol/B1: 2.3846  Sterimol/B2: 2.88663  Sterimol/B3: 4.37234
  Sterimol/B4: 7.58554  Sterimol/L: 14.6324 
 
 Surface and Volume Properties
  Accessible surface: 542.389  Positive charged surface: 355.691  Negative charged surface: 186.698  Volume: 288.5
  Hydrophobic surface: 412.424  Hydrophilic surface: 129.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00546954
CHEMBLOCK-ZINC04272452