MMsINC Database Search


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MMsINC code: MMs00054259

Type: Neutral
Formula: C₉H₇BrF₃NO

SMILES:

BrCC(=O)Nc1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C9H7BrF3NO/c10-5-8(15)14-7-3-1-6(2-4-7)9(11,12)13/h1-4H,5H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0854 kcal/mol

Physical Properties
Molecular Weight: 282.059 g/mol	logS: -3.73705	SlogP: 3.3503	Reactive groups: 1

Topological Properties
Globularity: 0.0329883	Sterimol/B1: 2.46945	Sterimol/B2: 2.57764	Sterimol/B3: 3.15914
Sterimol/B4: 5.08373	Sterimol/L: 13.1828

Surface and Volume Properties
Accessible surface: 415.936	Positive charged surface: 141.068	Negative charged surface: 274.867	Volume: 192.25
Hydrophobic surface: 176.973	Hydrophilic surface: 238.963

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.