MMsINC Database Search


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MMsINC code: MMs02218594

Type: Neutral
Formula: C₉H₉BrO₂

SMILES:

Brc1cc(CC=O)c(OC)cc1

InChI:

InChI=1/C9H9BrO2/c1-12-9-3-2-8(10)6-7(9)4-5-11/h2-3,5-6H,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.637 kcal/mol

Physical Properties
Molecular Weight: 229.073 g/mol	logS: -2.59323	SlogP: 2.19907	Reactive groups: 1

Topological Properties
Globularity: 0.106545	Sterimol/B1: 2.60938	Sterimol/B2: 2.97748	Sterimol/B3: 3.1044
Sterimol/B4: 7.12544	Sterimol/L: 9.32629

Surface and Volume Properties
Accessible surface: 388.843	Positive charged surface: 211.08	Negative charged surface: 177.762	Volume: 180.125
Hydrophobic surface: 323.481	Hydrophilic surface: 65.362

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.