MMsINC Database Search


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MMsINC code: MMs01591667

Type: Neutral
Formula: C₁₇H₁₃BrFNO₂

SMILES:

Brc1cc(ccc1F)\C=C\C(=O)c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C17H13BrFNO2/c1-11(21)20-14-4-2-3-13(10-14)17(22)8-6-12-5-7-16(19)15(18)9-12/h2-10H,1H3,(H,20,21)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5154 kcal/mol

Physical Properties
Molecular Weight: 362.198 g/mol	logS: -5.55833	SlogP: 4.4427	Reactive groups: 1

Topological Properties
Globularity: 0.00523933	Sterimol/B1: 2.44709	Sterimol/B2: 2.55865	Sterimol/B3: 2.81782
Sterimol/B4: 6.45078	Sterimol/L: 17.9237

Surface and Volume Properties
Accessible surface: 561.917	Positive charged surface: 238.2	Negative charged surface: 323.716	Volume: 297.125
Hydrophobic surface: 476.114	Hydrophilic surface: 85.803

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.