MMsINC Database Search


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MMsINC code: MMs01483952

Type: Neutral
Formula: C₁₅H₁₃BrO₄

SMILES:

Brc1ccc(OCCOC(=O)c2ccccc2O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1912 kcal/mol

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

Topological Properties
Globularity: 0.0426608	Sterimol/B1: 2.44438	Sterimol/B2: 2.4967	Sterimol/B3: 4.13687
Sterimol/B4: 6.50553	Sterimol/L: 17.528

Surface and Volume Properties
Accessible surface: 549.976	Positive charged surface: 281.607	Negative charged surface: 268.369	Volume: 273.875
Hydrophobic surface: 472.014	Hydrophilic surface: 77.962

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.