MMsINC Database Search


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MMsINC code: MMs00101162

Type: Neutral
Formula: C₁₆H₁₃BrO₄

SMILES:

Brc1ccc(OCC(OCC(=O)c2ccccc2)=O)cc1

InChI:

InChI=1/C16H13BrO4/c17-13-6-8-14(9-7-13)20-11-16(19)21-10-15(18)12-4-2-1-3-5-12/h1-9H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9465 kcal/mol

Physical Properties
Molecular Weight: 349.18 g/mol	logS: -5.03307	SlogP: 3.254	Reactive groups: 1

Topological Properties
Globularity: 0.0037669	Sterimol/B1: 2.37335	Sterimol/B2: 2.37718	Sterimol/B3: 3.55032
Sterimol/B4: 4.27326	Sterimol/L: 20.3644

Surface and Volume Properties
Accessible surface: 575.845	Positive charged surface: 264.217	Negative charged surface: 311.628	Volume: 285.75
Hydrophobic surface: 485.733	Hydrophilic surface: 90.112

Pharmacophoric Properties
Hydrogen bond donors: 0	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.