MMsINC Database Search


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MMsINC code: MMs02240187

Type: Neutral
Formula: C₉H₁₁BrO₂

SMILES:

Brc1cc(C)c(OC)cc1OC

InChI:

InChI=1/C9H11BrO2/c1-6-4-7(10)9(12-3)5-8(6)11-2/h4-5H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7394 kcal/mol

Physical Properties
Molecular Weight: 231.089 g/mol	logS: -2.7365	SlogP: 2.77472	Reactive groups: 0

Topological Properties
Globularity: 0.0411884	Sterimol/B1: 2.38362	Sterimol/B2: 2.51235	Sterimol/B3: 5.45199
Sterimol/B4: 5.941	Sterimol/L: 10.9557

Surface and Volume Properties
Accessible surface: 393.86	Positive charged surface: 251.23	Negative charged surface: 142.63	Volume: 187.125
Hydrophobic surface: 387.615	Hydrophilic surface: 6.245

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.