MMsINC Database Search


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MMsINC code: MMs00020989

Type: Neutral
Formula: C₉H₁₁BrO

SMILES:

Brc1cc(OC(C)C)ccc1

InChI:

InChI=1/C9H11BrO/c1-7(2)11-9-5-3-4-8(10)6-9/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4077 kcal/mol

Physical Properties
Molecular Weight: 215.09 g/mol	logS: -3.18007	SlogP: 3.2363	Reactive groups: 0

Topological Properties
Globularity: 0.0952808	Sterimol/B1: 2.35301	Sterimol/B2: 3.28268	Sterimol/B3: 3.96473
Sterimol/B4: 5.83382	Sterimol/L: 10.9699

Surface and Volume Properties
Accessible surface: 387.501	Positive charged surface: 189.279	Negative charged surface: 198.223	Volume: 179.75
Hydrophobic surface: 341.326	Hydrophilic surface: 46.175

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.