MMsINC Database Search


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MMsINC code: MMs02512766

Type: Neutral
Formula: C₂₂H₂₄O₆

SMILES:

O1CC(c2cc(C(C=C)(C)C)c(OC)c(OC)c2O)C(=O)c2c1cc(O)cc2

InChI:

InChI=1/C22H24O6/c1-6-22(2,3)16-10-14(19(25)21(27-5)20(16)26-4)15-11-28-17-9-12(23)7-8-13(17)18(15)24/h6-10,15,23,25H,1,11H2,2-5H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.014 kcal/mol

Physical Properties
Molecular Weight: 384.428 g/mol	logS: -5.1584	SlogP: 3.9375	Reactive groups: 0

Topological Properties
Globularity: 0.193472	Sterimol/B1: 2.40068	Sterimol/B2: 3.25404	Sterimol/B3: 5.55947
Sterimol/B4: 7.38109	Sterimol/L: 14.733

Surface and Volume Properties
Accessible surface: 583.646	Positive charged surface: 422.437	Negative charged surface: 161.209	Volume: 359.5
Hydrophobic surface: 404.402	Hydrophilic surface: 179.244

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.