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MMsINC code: MMs00842069

Type: Neutral
Formula: C₁₉H₂₂O₆

SMILES:

O(C)c1cc(ccc1OC)C(CC(O)=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H22O6/c1-22-15-7-5-12(9-17(15)24-3)14(11-19(20)21)13-6-8-16(23-2)18(10-13)25-4/h5-10,14H,11H2,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.636 kcal/mol

Physical Properties
Molecular Weight: 346.379 g/mol	logS: -3.14165	SlogP: 3.3276	Reactive groups: 0

Topological Properties
Globularity: 0.298893	Sterimol/B1: 2.31556	Sterimol/B2: 3.30196	Sterimol/B3: 7.09853
Sterimol/B4: 7.44061	Sterimol/L: 14.4691

Surface and Volume Properties
Accessible surface: 613.122	Positive charged surface: 488.946	Negative charged surface: 124.176	Volume: 330.125
Hydrophobic surface: 493.47	Hydrophilic surface: 119.652

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

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

MMs00842070
CHEMDIV-ZINC00217006