MMsINC Database Search


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MMsINC code: MMs01482867

Type: Neutral
Formula: C₁₆H₁₆O₅

SMILES:

O(CCOC(=O)c1cc(O)ccc1)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8826 kcal/mol

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

Topological Properties
Globularity: 0.0382028	Sterimol/B1: 2.43468	Sterimol/B2: 3.77502	Sterimol/B3: 4.61934
Sterimol/B4: 5.25344	Sterimol/L: 18.746

Surface and Volume Properties
Accessible surface: 562.542	Positive charged surface: 368.483	Negative charged surface: 194.06	Volume: 274.375
Hydrophobic surface: 456.379	Hydrophilic surface: 106.163

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.