MMsINC Database Search


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MMsINC code: MMs01690753

Type: Neutral
Formula: C₁₄H₁₁BrFNO

SMILES:

Brc1cc(C)c(NC(=O)c2cc(F)ccc2)cc1

InChI:

InChI=1/C14H11BrFNO/c1-9-7-11(15)5-6-13(9)17-14(18)10-3-2-4-12(16)8-10/h2-8H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9116 kcal/mol

Physical Properties
Molecular Weight: 308.15 g/mol	logS: -4.90071	SlogP: 4.14892	Reactive groups: 0

Topological Properties
Globularity: 0.0179087	Sterimol/B1: 2.01898	Sterimol/B2: 2.12974	Sterimol/B3: 2.85912
Sterimol/B4: 6.56545	Sterimol/L: 15.6256

Surface and Volume Properties
Accessible surface: 481.827	Positive charged surface: 200.718	Negative charged surface: 281.108	Volume: 247.375
Hydrophobic surface: 452.351	Hydrophilic surface: 29.476

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.