MMsINC Database Search


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MMsINC code: MMs01230715

Type: Neutral
Formula: C₁₄H₁₁BrFNO₂

SMILES:

Brc1cc(F)c(NC(=O)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C14H11BrFNO2/c1-19-11-5-2-9(3-6-11)14(18)17-13-7-4-10(15)8-12(13)16/h2-8H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7354 kcal/mol

Physical Properties
Molecular Weight: 324.149 g/mol	logS: -4.79062	SlogP: 3.8491	Reactive groups: 0

Topological Properties
Globularity: 0.0134456	Sterimol/B1: 2.48065	Sterimol/B2: 2.61564	Sterimol/B3: 3.14962
Sterimol/B4: 5.09358	Sterimol/L: 17.6895

Surface and Volume Properties
Accessible surface: 506.037	Positive charged surface: 243.932	Negative charged surface: 262.106	Volume: 256
Hydrophobic surface: 459.614	Hydrophilic surface: 46.423

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.