MMsINC Database Search


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MMsINC code: MMs01877601

Type: Neutral
Formula: C₁₉H₂₀O₆

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)c1ccc(OC)cc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.45 kcal/mol

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

Topological Properties
Globularity: 0.0131992	Sterimol/B1: 2.78969	Sterimol/B2: 2.80463	Sterimol/B3: 3.94182
Sterimol/B4: 7.10011	Sterimol/L: 17.5985

Surface and Volume Properties
Accessible surface: 622.961	Positive charged surface: 465.582	Negative charged surface: 157.379	Volume: 328.5
Hydrophobic surface: 520.844	Hydrophilic surface: 102.117

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.