MMsINC Database Search


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MMsINC code: MMs00593879

Type: Neutral
Formula: C₁₆H₁₈O₅

SMILES:

O(CC(O)c1cc(OC)c(O)cc1)c1ccccc1OC

InChI:

InChI=1/C16H18O5/c1-19-14-5-3-4-6-15(14)21-10-13(18)11-7-8-12(17)16(9-11)20-2/h3-9,13,17-18H,10H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.459 kcal/mol

Physical Properties
Molecular Weight: 290.315 g/mol	logS: -2.73943	SlogP: 2.6173	Reactive groups: 0

Topological Properties
Globularity: 0.123003	Sterimol/B1: 2.61569	Sterimol/B2: 3.5846	Sterimol/B3: 5.6064
Sterimol/B4: 6.35267	Sterimol/L: 15.5111

Surface and Volume Properties
Accessible surface: 550.177	Positive charged surface: 387.055	Negative charged surface: 163.122	Volume: 275
Hydrophobic surface: 438.736	Hydrophilic surface: 111.441

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.