MMsINC Database Search


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MMsINC code: MMs00481227

Type: Neutral
Formula: C₁₈H₁₇BrFNO₃

SMILES:

Brc1ccc(OC(=O)C(NC(=O)c2ccccc2F)C(C)C)cc1

InChI:

InChI=1/C18H17BrFNO3/c1-11(2)16(18(23)24-13-9-7-12(19)8-10-13)21-17(22)14-5-3-4-6-15(14)20/h3-11,16H,1-2H3,(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8032 kcal/mol

Physical Properties
Molecular Weight: 394.24 g/mol	logS: -5.78763	SlogP: 3.9482	Reactive groups: 0

Topological Properties
Globularity: 0.0864158	Sterimol/B1: 2.42919	Sterimol/B2: 3.3907	Sterimol/B3: 3.75843
Sterimol/B4: 7.57994	Sterimol/L: 17.902

Surface and Volume Properties
Accessible surface: 597.235	Positive charged surface: 276.802	Negative charged surface: 320.434	Volume: 325.75
Hydrophobic surface: 513.837	Hydrophilic surface: 83.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.