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PUBCHEM-ZINC05763945

 MMsINC code: MMs03377335
Type: Neutral
Formula: C18H22O3
SMILES:   OCc1ccc2c(c1\C=C\C=C\C(O)=O)C(CC(C2)C)C
InChI:   InChI=1/C18H22O3/c1-12-9-13(2)18-14(10-12)7-8-15(11-19)16(18)5-3-4-6-17(20)21/h3-8,12-13,19H,9-11H2,1-2H3,(H,20,21)/b5-3+,6-4+/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.371 g/mol  logS: -5.67052  SlogP: 3.78507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496159  Sterimol/B1: 2.81101  Sterimol/B2: 2.93389  Sterimol/B3: 3.22148
  Sterimol/B4: 7.55407  Sterimol/L: 16.137 
 
 Surface and Volume Properties
  Accessible surface: 535.525  Positive charged surface: 356.197  Negative charged surface: 179.327  Volume: 291.875
  Hydrophobic surface: 343.973  Hydrophilic surface: 191.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03377336
PUBCHEM-ZINC05763945