MMsINC Database Search


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MMsINC code: MMs00065147

Type: Neutral
Formula: C₁₀H₁₁BrO₃

SMILES:

Brc1ccc(OCC(OCC)=O)cc1

InChI:

InChI=1/C10H11BrO3/c1-2-13-10(12)7-14-9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8085 kcal/mol

Physical Properties
Molecular Weight: 259.099 g/mol	logS: -3.26103	SlogP: 2.391	Reactive groups: 1

Topological Properties
Globularity: 0.0137543	Sterimol/B1: 2.37523	Sterimol/B2: 2.37612	Sterimol/B3: 3.31642
Sterimol/B4: 4.47845	Sterimol/L: 16.2187

Surface and Volume Properties
Accessible surface: 450.762	Positive charged surface: 232.003	Negative charged surface: 218.759	Volume: 207.375
Hydrophobic surface: 376.448	Hydrophilic surface: 74.314

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.