MMsINC Database Search


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MMsINC code: MMs02264983

Type: Neutral
Formula: C₁₀H₁₁BrO₂

SMILES:

BrCCOC(=O)c1ccc(cc1)C

InChI:

InChI=1/C10H11BrO2/c1-8-2-4-9(5-3-8)10(12)13-7-6-11/h2-5H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8221 kcal/mol

Physical Properties
Molecular Weight: 243.1 g/mol	logS: -3.33406	SlogP: 2.54672	Reactive groups: 1

Topological Properties
Globularity: 0.0254741	Sterimol/B1: 2.47518	Sterimol/B2: 3.42968	Sterimol/B3: 3.67589
Sterimol/B4: 4.63482	Sterimol/L: 13.4135

Surface and Volume Properties
Accessible surface: 425.878	Positive charged surface: 219.995	Negative charged surface: 205.883	Volume: 199.5
Hydrophobic surface: 303.1	Hydrophilic surface: 122.778

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.