MMsINC Database Search


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MMsINC code: MMs00054320

Type: Neutral
Formula: C₈H₈BrFO

SMILES:

BrCc1cc(F)c(OC)cc1

InChI:

InChI=1/C8H8BrFO/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9019 kcal/mol

Physical Properties
Molecular Weight: 219.053 g/mol	logS: -2.79733	SlogP: 2.9956	Reactive groups: 1

Topological Properties
Globularity: 0.0464471	Sterimol/B1: 2.39099	Sterimol/B2: 3.35986	Sterimol/B3: 3.79716
Sterimol/B4: 4.59253	Sterimol/L: 11.7715

Surface and Volume Properties
Accessible surface: 367.072	Positive charged surface: 190.495	Negative charged surface: 176.577	Volume: 165.375
Hydrophobic surface: 258.2	Hydrophilic surface: 108.872

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.