MMsINC Database Search


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MMsINC code: MMs01354102

Type: Neutral
Formula: C₁₅H₁₃BrO₄

SMILES:

Brc1ccc(OCCOC(=O)c2ccc(O)cc2)cc1

InChI:

InChI=1/C15H13BrO4/c16-12-3-7-14(8-4-12)19-9-10-20-15(18)11-1-5-13(17)6-2-11/h1-8,17H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.697 kcal/mol

Physical Properties
Molecular Weight: 337.169 g/mol	logS: -4.33977	SlogP: 3.3905	Reactive groups: 0

Topological Properties
Globularity: 0.0413377	Sterimol/B1: 3.08356	Sterimol/B2: 3.51963	Sterimol/B3: 3.71723
Sterimol/B4: 5.1163	Sterimol/L: 17.3846

Surface and Volume Properties
Accessible surface: 554.867	Positive charged surface: 281.684	Negative charged surface: 273.183	Volume: 275.25
Hydrophobic surface: 462.616	Hydrophilic surface: 92.251

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.