MMsINC Database Search


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MMsINC code: MMs02342653

Type: Neutral
Formula: C₁₁H₈F₃NO

SMILES:

FC(F)(F)C1=CC(=O)Nc2c1cc(cc2)C

InChI:

InChI=1/C11H8F3NO/c1-6-2-3-9-7(4-6)8(11(12,13)14)5-10(16)15-9/h2-5H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4852 kcal/mol

Physical Properties
Molecular Weight: 227.185 g/mol	logS: -3.78169	SlogP: 3.31272	Reactive groups: 0

Topological Properties
Globularity: 0.0306351	Sterimol/B1: 2.63719	Sterimol/B2: 2.64015	Sterimol/B3: 3.524
Sterimol/B4: 5.36365	Sterimol/L: 11.1367

Surface and Volume Properties
Accessible surface: 382.257	Positive charged surface: 163.321	Negative charged surface: 218.936	Volume: 184.875
Hydrophobic surface: 213.466	Hydrophilic surface: 168.791

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.