MMsINC Database Search


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MMsINC code: MMs02091910

Type: Neutral
Formula: C₁₉H₂₀O₆

SMILES:

O(C)c1cc(OC)cc(O)c1C(=O)\C=C\c1ccc(OC)cc1OC

InChI:

InChI=1/C19H20O6/c1-22-13-7-5-12(17(10-13)24-3)6-8-15(20)19-16(21)9-14(23-2)11-18(19)25-4/h5-11,21H,1-4H3/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.824 kcal/mol

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

Topological Properties
Globularity: 0.117019	Sterimol/B1: 1.969	Sterimol/B2: 4.82488	Sterimol/B3: 5.21987
Sterimol/B4: 8.75382	Sterimol/L: 17.4402

Surface and Volume Properties
Accessible surface: 638.042	Positive charged surface: 480.559	Negative charged surface: 157.483	Volume: 326.5
Hydrophobic surface: 536.58	Hydrophilic surface: 101.462

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.