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PUBCHEM-ZINC03871317

MMsINC code: MMs03080376

Type: Neutral
Formula: C₂₂H₃₄O₆

SMILES:

O1C2(C(C3(C(C(O)C2OC(=O)C)C(CCC3O)(C)C)C)C(=O)CC1(C=C)C)C

InChI:

InChI=1/C22H34O6/c1-8-20(5)11-13(24)16-21(6)14(25)9-10-19(3,4)17(21)15(26)18(27-12(2)23)22(16,7)28-20/h8,14-18,25-26H,1,9-11H2,2-7H3/t14-,15+,16+,17+,18+,20-,21+,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.359 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 394.508 g/mol	logS: -3.30073	SlogP: 2.405	Reactive groups: 0

Topological Properties
Globularity: 0.400759	Sterimol/B1: 2.42155	Sterimol/B2: 4.37679	Sterimol/B3: 4.62378
Sterimol/B4: 10.3716	Sterimol/L: 12.6058

Surface and Volume Properties
Accessible surface: 556.355	Positive charged surface: 377.451	Negative charged surface: 178.904	Volume: 381.375
Hydrophobic surface: 367.929	Hydrophilic surface: 188.426

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.