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MMsINC code: MMs03165517

Type: Neutral
Formula: C₁₆H₁₇BrFNO₂

SMILES:

Brc1cc(CNCCO)c(OCc2ccccc2F)cc1

InChI:

InChI=1/C16H17BrFNO2/c17-14-5-6-16(13(9-14)10-19-7-8-20)21-11-12-3-1-2-4-15(12)18/h1-6,9,19-20H,7-8,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6542 kcal/mol

Physical Properties
Molecular Weight: 354.219 g/mol	logS: -4.12649	SlogP: 3.7819	Reactive groups: 0

Topological Properties
Globularity: 0.0828009	Sterimol/B1: 2.60048	Sterimol/B2: 4.20754	Sterimol/B3: 4.4953
Sterimol/B4: 7.96817	Sterimol/L: 14.3648

Surface and Volume Properties
Accessible surface: 567.204	Positive charged surface: 300.263	Negative charged surface: 266.941	Volume: 298.125
Hydrophobic surface: 496.189	Hydrophilic surface: 71.015

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03165518
PUBCHEM-ZINC04746447