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PUBCHEM-ZINC06157991

 MMsINC code: MMs03569026
Type: Neutral
Formula: C20H28O6
SMILES:   O1C2C(C(=C)C1=O)C(OC(=O)\C(=C/C)\C)C1C(C2)(C)C(O)CCC1(O)C
InChI:   InChI=1/C20H28O6/c1-6-10(2)17(22)26-15-14-11(3)18(23)25-12(14)9-19(4)13(21)7-8-20(5,24)16(15)19/h6,12-16,21,24H,3,7-9H2,1-2,4-5H3/b10-6-/t12-,13+,14+,15+,16-,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.438 g/mol  logS: -2.84115  SlogP: 1.8941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207517  Sterimol/B1: 2.34654  Sterimol/B2: 3.4859  Sterimol/B3: 5.53148
  Sterimol/B4: 8.10956  Sterimol/L: 13.2305 
 
 Surface and Volume Properties
  Accessible surface: 546.051  Positive charged surface: 357.98  Negative charged surface: 188.072  Volume: 343.125
  Hydrophobic surface: 352.773  Hydrophilic surface: 193.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.