MMsINC Database Search


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MMsINC code: MMs02347613

Type: Neutral
Formula: C₁₉H₂₀O₆

SMILES:

Oc1ccccc1C(OCCCCCOC(=O)c1ccccc1O)=O

InChI:

InChI=1/C19H20O6/c20-16-10-4-2-8-14(16)18(22)24-12-6-1-7-13-25-19(23)15-9-3-5-11-17(15)21/h2-5,8-11,20-21H,1,6-7,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5189 kcal/mol

Physical Properties
Molecular Weight: 344.363 g/mol	logS: -3.82409	SlogP: 3.2819	Reactive groups: 0

Topological Properties
Globularity: 0.00592713	Sterimol/B1: 2.30758	Sterimol/B2: 2.53375	Sterimol/B3: 2.5639
Sterimol/B4: 5.90502	Sterimol/L: 21.9551

Surface and Volume Properties
Accessible surface: 649.316	Positive charged surface: 417.605	Negative charged surface: 231.712	Volume: 330.125
Hydrophobic surface: 502.129	Hydrophilic surface: 147.187

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.