MMsINC Database Search


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MMsINC code: MMs01383624

Type: Neutral
Formula: C₁₉H₂₁BrO₅

SMILES:

Brc1ccc(OCCOC(=O)CCOc2ccc(OCC)cc2)cc1

InChI:

InChI=1/C19H21BrO5/c1-2-22-16-7-9-18(10-8-16)23-12-11-19(21)25-14-13-24-17-5-3-15(20)4-6-17/h3-10H,2,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8226 kcal/mol

Physical Properties
Molecular Weight: 409.276 g/mol	logS: -5.03805	SlogP: 4.2389	Reactive groups: 1

Topological Properties
Globularity: 0.019403	Sterimol/B1: 2.87031	Sterimol/B2: 3.33407	Sterimol/B3: 3.81978
Sterimol/B4: 5.24575	Sterimol/L: 24.4641

Surface and Volume Properties
Accessible surface: 703.831	Positive charged surface: 412.508	Negative charged surface: 291.323	Volume: 353.125
Hydrophobic surface: 624.305	Hydrophilic surface: 79.526

Pharmacophoric Properties
Hydrogen bond donors: 0	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.