MMsINC Database Search


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MMsINC code: MMs00053110

Type: Neutral
Formula: C₉H₁₀BrFO

SMILES:

Brc1cc(F)c(OC(C)C)cc1

InChI:

InChI=1/C9H10BrFO/c1-6(2)12-9-4-3-7(10)5-8(9)11/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1832 kcal/mol

Physical Properties
Molecular Weight: 233.08 g/mol	logS: -3.47505	SlogP: 3.3754	Reactive groups: 0

Topological Properties
Globularity: 0.0899666	Sterimol/B1: 2.31231	Sterimol/B2: 2.79212	Sterimol/B3: 3.96236
Sterimol/B4: 5.12205	Sterimol/L: 12.4162

Surface and Volume Properties
Accessible surface: 385.175	Positive charged surface: 173.527	Negative charged surface: 211.648	Volume: 181.125
Hydrophobic surface: 338.844	Hydrophilic surface: 46.331

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.