MMsINC Database Search


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MMsINC code: MMs01376764

Type: Neutral
Formula: C₁₆H₁₅BrFNO₃

SMILES:

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

InChI:

InChI=1/C16H15BrFNO3/c17-13-3-6-15(12(7-13)9-20)22-10-16(21)19-8-11-1-4-14(18)5-2-11/h1-7,20H,8-10H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7162 kcal/mol

Physical Properties
Molecular Weight: 368.202 g/mol	logS: -4.53212	SlogP: 3.3085	Reactive groups: 0

Topological Properties
Globularity: 0.0393112	Sterimol/B1: 2.4204	Sterimol/B2: 4.26381	Sterimol/B3: 4.82166
Sterimol/B4: 5.25433	Sterimol/L: 18.329

Surface and Volume Properties
Accessible surface: 586.632	Positive charged surface: 305.746	Negative charged surface: 280.887	Volume: 300
Hydrophobic surface: 475.856	Hydrophilic surface: 110.776

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: no related molecules available.