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PUBCHEM-ZINC06412263

 MMsINC code: MMs03715462
Type: Neutral
Formula: C21H28O5
SMILES:   O1CC2C(=CC(=O)C(O)(C)C2OC(=O)C)C=C1\C=C\C(=C/C(CC)C)\C
InChI:   InChI=1/C21H28O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(23)21(5,24)20(26-15(4)22)18(16)12-25-17/h7-11,13,18,20,24H,6,12H2,1-5H3/b8-7+,14-9-/t13-,18-,20+,21-/m0/s1

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Potential Energy
Epot(MMFF94)=95.0615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.45 g/mol  logS: -5.4593  SlogP: 3.2571  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0461989  Sterimol/B1: 2.55209  Sterimol/B2: 2.93343  Sterimol/B3: 4.88944
  Sterimol/B4: 7.97743  Sterimol/L: 16.5237 
 
 Surface and Volume Properties
  Accessible surface: 658.167  Positive charged surface: 420.186  Negative charged surface: 237.981  Volume: 361.75
  Hydrophobic surface: 498.345  Hydrophilic surface: 159.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.