MMsINC Database Search


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MMsINC code: MMs00737842

Type: Neutral
Formula: C₁₀H₁₂BrFO₂

SMILES:

BrCCOCCOc1ccc(F)cc1

InChI:

InChI=1/C10H12BrFO2/c11-5-6-13-7-8-14-10-3-1-9(12)2-4-10/h1-4H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.191 kcal/mol

Physical Properties
Molecular Weight: 263.106 g/mol	logS: -2.96641	SlogP: 2.616	Reactive groups: 1

Topological Properties
Globularity: 0.066289	Sterimol/B1: 2.49172	Sterimol/B2: 2.68175	Sterimol/B3: 4.87488
Sterimol/B4: 5.2641	Sterimol/L: 14.1142

Surface and Volume Properties
Accessible surface: 455.024	Positive charged surface: 253.494	Negative charged surface: 201.531	Volume: 209.625
Hydrophobic surface: 357.066	Hydrophilic surface: 97.958

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.