MMsINC Database Search


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MMsINC code: MMs02937373

Type: Neutral
Formula: C₂₀H₁₅BrFNO

SMILES:

Brc1ccc(cc1)C(NC(=O)c1ccc(F)cc1)c1ccccc1

InChI:

InChI=1/C20H15BrFNO/c21-17-10-6-15(7-11-17)19(14-4-2-1-3-5-14)23-20(24)16-8-12-18(22)13-9-16/h1-13,19H,(H,23,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9664 kcal/mol

Physical Properties
Molecular Weight: 384.248 g/mol	logS: -6.45218	SlogP: 5.2031	Reactive groups: 0

Topological Properties
Globularity: 0.173063	Sterimol/B1: 2.39268	Sterimol/B2: 3.22942	Sterimol/B3: 4.94305
Sterimol/B4: 10.3181	Sterimol/L: 15.1368

Surface and Volume Properties
Accessible surface: 595.124	Positive charged surface: 247.411	Negative charged surface: 347.713	Volume: 327
Hydrophobic surface: 563.684	Hydrophilic surface: 31.44

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.