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PUBCHEM-ZINC06491281

 MMsINC code: MMs03764911
Type: Neutral
Formula: C20H26O6
SMILES:   O1CC2(C(C3(C4C5(CC(CC4O)C(=C)C5=O)C(OC3)=O)CCC2)C1O)C
InChI:   InChI=1/C20H26O6/c1-10-11-6-12(21)13-19(9-26-17(24)20(13,7-11)15(10)22)5-3-4-18(2)8-25-16(23)14(18)19/h11-14,16,21,23H,1,3-9H2,2H3/t11-,12-,13-,14-,16+,18+,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.422 g/mol  logS: -2.28984  SlogP: 1.197  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.471804  Sterimol/B1: 2.38241  Sterimol/B2: 3.50854  Sterimol/B3: 5.43297
  Sterimol/B4: 7.36994  Sterimol/L: 11.3787 
 
 Surface and Volume Properties
  Accessible surface: 489.68  Positive charged surface: 347.103  Negative charged surface: 142.577  Volume: 326
  Hydrophobic surface: 308.674  Hydrophilic surface: 181.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.