MMsINC Database Search


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MMsINC code: MMs02091776

Type: Neutral
Formula: C₁₉H₂₀O₆

SMILES:

O(C)c1cc(OC)cc(O)c1C(=O)\C=C\c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H20O6/c1-22-13-10-15(21)19(18(11-13)25-4)14(20)7-5-12-6-8-16(23-2)17(9-12)24-3/h5-11,21H,1-4H3/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.137 kcal/mol

Physical Properties
Molecular Weight: 344.363 g/mol	logS: -3.80308	SlogP: 3.3227	Reactive groups: 1

Topological Properties
Globularity: 0.110678	Sterimol/B1: 1.969	Sterimol/B2: 4.94486	Sterimol/B3: 5.05658
Sterimol/B4: 7.50733	Sterimol/L: 17.9179

Surface and Volume Properties
Accessible surface: 641.257	Positive charged surface: 480.071	Negative charged surface: 161.186	Volume: 328.75
Hydrophobic surface: 535.652	Hydrophilic surface: 105.605

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.