MMsINC Database Search


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MMsINC code: MMs01480806

Type: Neutral
Formula: C₁₆H₁₆O₅

SMILES:

O(CCOC(=O)c1ccc(O)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C16H16O5/c1-19-14-6-8-15(9-7-14)20-10-11-21-16(18)12-2-4-13(17)5-3-12/h2-9,17H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4113 kcal/mol

Physical Properties
Molecular Weight: 288.299 g/mol	logS: -3.29976	SlogP: 2.6366	Reactive groups: 0

Topological Properties
Globularity: 0.0388063	Sterimol/B1: 2.43938	Sterimol/B2: 3.40619	Sterimol/B3: 4.58179
Sterimol/B4: 5.54274	Sterimol/L: 18.1298

Surface and Volume Properties
Accessible surface: 559.441	Positive charged surface: 367.329	Negative charged surface: 192.112	Volume: 273.25
Hydrophobic surface: 455.544	Hydrophilic surface: 103.897

Pharmacophoric Properties
Hydrogen bond donors: 1	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.