MMsINC Database Search


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MMsINC code: MMs00015006

Type: Neutral
Formula: C₈H₈BrFO

SMILES:

BrCCOc1ccccc1F

InChI:

InChI=1/C8H8BrFO/c9-5-6-11-8-4-2-1-3-7(8)10/h1-4H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2364 kcal/mol

Physical Properties
Molecular Weight: 219.053 g/mol	logS: -2.82377	SlogP: 2.5994	Reactive groups: 1

Topological Properties
Globularity: 0.0408834	Sterimol/B1: 2.51987	Sterimol/B2: 2.56708	Sterimol/B3: 3.58242
Sterimol/B4: 5.44589	Sterimol/L: 11.4348

Surface and Volume Properties
Accessible surface: 369.539	Positive charged surface: 171.233	Negative charged surface: 198.305	Volume: 166
Hydrophobic surface: 276.095	Hydrophilic surface: 93.444

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.