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MMsINC code: MMs03875809

Type: Neutral
Formula: C₁₇H₁₇BrFNO

SMILES:

Brc1cc(CNCC=C)c(OCc2ccccc2F)cc1

InChI:

InChI=1/C17H17BrFNO/c1-2-9-20-11-14-10-15(18)7-8-17(14)21-12-13-5-3-4-6-16(13)19/h2-8,10,20H,1,9,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7578 kcal/mol

Physical Properties
Molecular Weight: 350.231 g/mol	logS: -4.82526	SlogP: 4.9756	Reactive groups: 0

Topological Properties
Globularity: 0.0686928	Sterimol/B1: 2.14481	Sterimol/B2: 2.33683	Sterimol/B3: 4.14695
Sterimol/B4: 10.9494	Sterimol/L: 13.7704

Surface and Volume Properties
Accessible surface: 576.844	Positive charged surface: 284.942	Negative charged surface: 291.902	Volume: 302.625
Hydrophobic surface: 493.609	Hydrophilic surface: 83.235

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03875810
PUBCHEM-ZINC06855864