MMsINC Database Search


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MMsINC code: MMs00675569

Type: Neutral
Formula: C₁₆H₁₅BrFNO₂

SMILES:

Brc1cc(C)c(OCC(=O)NCc2ccc(F)cc2)cc1

InChI:

InChI=1/C16H15BrFNO2/c1-11-8-13(17)4-7-15(11)21-10-16(20)19-9-12-2-5-14(18)6-3-12/h2-8H,9-10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2337 kcal/mol

Physical Properties
Molecular Weight: 352.203 g/mol	logS: -4.92157	SlogP: 3.85822	Reactive groups: 0

Topological Properties
Globularity: 0.0415616	Sterimol/B1: 1.969	Sterimol/B2: 3.61747	Sterimol/B3: 3.6214
Sterimol/B4: 6.83783	Sterimol/L: 18.3687

Surface and Volume Properties
Accessible surface: 574.899	Positive charged surface: 285.322	Negative charged surface: 289.576	Volume: 291.25
Hydrophobic surface: 517.806	Hydrophilic surface: 57.093

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: no related molecules available.