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PUBCHEM-ZINC04568176

 MMsINC code: MMs03135522
Type: Neutral
Formula: C19H22O5
SMILES:   O(C(C)(C)C)C1C2C(CC(=C1)C)C(=O)c1c(C2=O)c(O)ccc1O
InChI:   InChI=1/C19H22O5/c1-9-7-10-14(13(8-9)24-19(2,3)4)18(23)16-12(21)6-5-11(20)15(16)17(10)22/h5-6,8,10,13-14,20-21H,7H2,1-4H3/t10-,13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.38 g/mol  logS: -2.92385  SlogP: 3.2429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985393  Sterimol/B1: 2.23973  Sterimol/B2: 3.05456  Sterimol/B3: 4.17283
  Sterimol/B4: 8.60907  Sterimol/L: 13.8197 
 
 Surface and Volume Properties
  Accessible surface: 539.731  Positive charged surface: 363.781  Negative charged surface: 175.95  Volume: 310
  Hydrophobic surface: 360.41  Hydrophilic surface: 179.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.