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PUBCHEM-ZINC06225696

 MMsINC code: MMs03620721
Type: Neutral
Formula: C19H20O4
SMILES:   O(C)c1ccc(cc1COc1cc(ccc1)CC)\C=C\C(O)=O
InChI:   InChI=1/C19H20O4/c1-3-14-5-4-6-17(12-14)23-13-16-11-15(8-10-19(20)21)7-9-18(16)22-2/h4-12H,3,13H2,1-2H3,(H,20,21)/b10-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.365 g/mol  logS: -4.7179  SlogP: 4.20077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173737  Sterimol/B1: 2.02854  Sterimol/B2: 3.43642  Sterimol/B3: 4.1832
  Sterimol/B4: 8.97176  Sterimol/L: 16.1183 
 
 Surface and Volume Properties
  Accessible surface: 614.448  Positive charged surface: 381.663  Negative charged surface: 232.785  Volume: 310.875
  Hydrophobic surface: 479.436  Hydrophilic surface: 135.012
 
 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


MMs03620722
PUBCHEM-ZINC06225696