MMsINC Database Search


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MMsINC code: MMs02252356

Type: Neutral
Formula: C₁₀H₁₁BrO₃

SMILES:

BrCC(OCCOc1ccccc1)=O

InChI:

InChI=1/C10H11BrO3/c11-8-10(12)14-7-6-13-9-4-2-1-3-5-9/h1-5H,6-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0054 kcal/mol

Physical Properties
Molecular Weight: 259.099 g/mol	logS: -2.93696	SlogP: 2.0035	Reactive groups: 1

Topological Properties
Globularity: 0.0506616	Sterimol/B1: 2.95738	Sterimol/B2: 3.44657	Sterimol/B3: 3.47868
Sterimol/B4: 4.00737	Sterimol/L: 15.4635

Surface and Volume Properties
Accessible surface: 458.3	Positive charged surface: 241.451	Negative charged surface: 216.849	Volume: 205.75
Hydrophobic surface: 320.611	Hydrophilic surface: 137.689

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.