MMsINC Database Search


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MMsINC code: MMs00108383

Type: Neutral
Formula: C₁₄H₁₁BrFNO₂

SMILES:

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

InChI:

InChI=1/C14H11BrFNO2/c1-19-11-4-2-3-9(7-11)14(18)17-13-6-5-10(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)=73.0046 kcal/mol

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

Topological Properties
Globularity: 0.0142735	Sterimol/B1: 2.30819	Sterimol/B2: 2.8612	Sterimol/B3: 2.94041
Sterimol/B4: 5.22387	Sterimol/L: 17.2068

Surface and Volume Properties
Accessible surface: 500.661	Positive charged surface: 240.055	Negative charged surface: 260.606	Volume: 254.125
Hydrophobic surface: 456.444	Hydrophilic surface: 44.217

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.