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PUBCHEM-ZINC04100809

 MMsINC code: MMs03091603
Type: Neutral
Formula: C22H30O6
SMILES:   O1C2C(OC13CCCCC3)C(OCC=C)C(O)C(O)C2OCc1ccccc1
InChI:   InChI=1/C22H30O6/c1-2-13-25-18-16(23)17(24)19(26-14-15-9-5-3-6-10-15)21-20(18)27-22(28-21)11-7-4-8-12-22/h2-3,5-6,9-10,16-21,23-24H,1,4,7-8,11-14H2/t16-,17+,18-,19+,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.476 g/mol  logS: -3.84493  SlogP: 2.5892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196231  Sterimol/B1: 2.52961  Sterimol/B2: 2.67048  Sterimol/B3: 6.70736
  Sterimol/B4: 9.94394  Sterimol/L: 16.2109 
 
 Surface and Volume Properties
  Accessible surface: 676.829  Positive charged surface: 466.263  Negative charged surface: 210.566  Volume: 382.125
  Hydrophobic surface: 536.595  Hydrophilic surface: 140.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.