MMsINC Database Search


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MMsINC code: MMs01482429

Type: Neutral
Formula: C₁₆H₁₅BrFNO₂

SMILES:

Brc1cc(F)ccc1OCC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C16H15BrFNO2/c1-11-2-4-12(5-3-11)9-19-16(20)10-21-15-7-6-13(18)8-14(15)17/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)=59.4108 kcal/mol

Physical Properties
Molecular Weight: 352.203 g/mol	logS: -5.23502	SlogP: 3.85822	Reactive groups: 0

Topological Properties
Globularity: 0.037213	Sterimol/B1: 3.13247	Sterimol/B2: 3.61622	Sterimol/B3: 3.62001
Sterimol/B4: 6.25498	Sterimol/L: 18.199

Surface and Volume Properties
Accessible surface: 581.35	Positive charged surface: 288.932	Negative charged surface: 292.419	Volume: 293.875
Hydrophobic surface: 523.186	Hydrophilic surface: 58.164

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.