MMsINC Database Search


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MMsINC code: MMs00114729

Type: Neutral
Formula: C₁₄H₁₁BrFNO

SMILES:

Brc1cc(C)c(NC(=O)c2ccccc2F)cc1

InChI:

InChI=1/C14H11BrFNO/c1-9-8-10(15)6-7-13(9)17-14(18)11-4-2-3-5-12(11)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)=65.5607 kcal/mol

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

Topological Properties
Globularity: 0.0179559	Sterimol/B1: 2.02023	Sterimol/B2: 2.13053	Sterimol/B3: 2.86917
Sterimol/B4: 6.57443	Sterimol/L: 15.6098

Surface and Volume Properties
Accessible surface: 479.053	Positive charged surface: 206.053	Negative charged surface: 273.001	Volume: 246.875
Hydrophobic surface: 451.906	Hydrophilic surface: 27.147

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.