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PUBCHEM-ZINC06257422

 MMsINC code: MMs03643041
Type: Neutral
Formula: C14H20O4
SMILES:   O(C)c1c(O)c(C\C=C\CC)c(C)c(O)c1OC
InChI:   InChI=1/C14H20O4/c1-5-6-7-8-10-9(2)11(15)13(17-3)14(18-4)12(10)16/h6-7,15-16H,5,8H2,1-4H3/b7-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.31 g/mol  logS: -2.92599  SlogP: 2.93209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836537  Sterimol/B1: 2.38327  Sterimol/B2: 4.2471  Sterimol/B3: 4.34183
  Sterimol/B4: 6.55129  Sterimol/L: 14.2092 
 
 Surface and Volume Properties
  Accessible surface: 491.966  Positive charged surface: 380.252  Negative charged surface: 111.713  Volume: 257.125
  Hydrophobic surface: 383.92  Hydrophilic surface: 108.046
 
 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: no related molecules available.