MMsINC Database Search


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MMsINC code: MMs00007600

Type: Neutral
Formula: C₁₁H₁₅BrO₂

SMILES:

Brc1cc(ccc1)C(OCC)OCC

InChI:

InChI=1/C11H15BrO2/c1-3-13-11(14-4-2)9-6-5-7-10(12)8-9/h5-8,11H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9015 kcal/mol

Physical Properties
Molecular Weight: 259.143 g/mol	logS: -3.26926	SlogP: 3.6162	Reactive groups: 0

Topological Properties
Globularity: 0.0846703	Sterimol/B1: 2.29041	Sterimol/B2: 3.19849	Sterimol/B3: 3.36965
Sterimol/B4: 7.84322	Sterimol/L: 11.6948

Surface and Volume Properties
Accessible surface: 466.827	Positive charged surface: 252.498	Negative charged surface: 214.329	Volume: 223.75
Hydrophobic surface: 410.539	Hydrophilic surface: 56.288

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.