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PUBCHEM-ZINC06439025

 MMsINC code: MMs03729565
Type: Neutral
Formula: C19H20O4
SMILES:   O(C)c1ccc(cc1COc1cc(C)c(cc1)C)\C=C\C(O)=O
InChI:   InChI=1/C19H20O4/c1-13-4-7-17(10-14(13)2)23-12-16-11-15(6-9-19(20)21)5-8-18(16)22-3/h4-11H,12H2,1-3H3,(H,20,21)/b9-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.365 g/mol  logS: -4.6766  SlogP: 4.25524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00814393  Sterimol/B1: 2.38387  Sterimol/B2: 2.51245  Sterimol/B3: 6.01311
  Sterimol/B4: 6.88586  Sterimol/L: 17.2005 
 
 Surface and Volume Properties
  Accessible surface: 597.437  Positive charged surface: 368.092  Negative charged surface: 229.345  Volume: 310.375
  Hydrophobic surface: 485.632  Hydrophilic surface: 111.805
 
 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


MMs03729566
PUBCHEM-ZINC06439025