MMsINC Database Search


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MMsINC code: MMs00688075

Type: Neutral
Formula: C₁₆H₁₅BrFNO₂

SMILES:

Brc1ccc(OCC(=O)NCc2ccc(F)cc2)cc1C

InChI:

InChI=1/C16H15BrFNO2/c1-11-8-14(6-7-15(11)17)21-10-16(20)19-9-12-2-4-13(18)5-3-12/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)=61.3874 kcal/mol

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

Topological Properties
Globularity: 0.0362794	Sterimol/B1: 3.07016	Sterimol/B2: 3.61802	Sterimol/B3: 3.62159
Sterimol/B4: 5.37383	Sterimol/L: 18.3866

Surface and Volume Properties
Accessible surface: 575.755	Positive charged surface: 284.729	Negative charged surface: 291.026	Volume: 292.5
Hydrophobic surface: 512.017	Hydrophilic surface: 63.738

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.