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PUBCHEM-ZINC06520346

 MMsINC code: MMs03778820
Type: Neutral
Formula: C19H32O4
SMILES:   O(C)c1c(O)c(CCC(CCCC(C)C)C)c(C)c(O)c1OC
InChI:   InChI=1/C19H32O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h12-13,20-21H,7-11H2,1-6H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.461 g/mol  logS: -5.71966  SlogP: 4.81839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533272  Sterimol/B1: 2.09949  Sterimol/B2: 3.53149  Sterimol/B3: 4.2339
  Sterimol/B4: 8.01348  Sterimol/L: 19.5203 
 
 Surface and Volume Properties
  Accessible surface: 632.011  Positive charged surface: 489.785  Negative charged surface: 142.226  Volume: 348.375
  Hydrophobic surface: 497.594  Hydrophilic surface: 134.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.