MMsINC Database Search


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MMsINC code: MMs00382382

Type: Neutral
Formula: C₉H₈F₄N₂O

SMILES:

FC(C(=O)Nc1nccc(c1)C)C(F)(F)F

InChI:

InChI=1/C9H8F4N2O/c1-5-2-3-14-6(4-5)15-8(16)7(10)9(11,12)13/h2-4,7H,1H3,(H,14,15,16)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3046 kcal/mol

Physical Properties
Molecular Weight: 236.168 g/mol	logS: -2.52069	SlogP: 3.06872	Reactive groups: 1

Topological Properties
Globularity: 0.0410217	Sterimol/B1: 2.44706	Sterimol/B2: 3.17176	Sterimol/B3: 3.38157
Sterimol/B4: 5.45536	Sterimol/L: 13.3514

Surface and Volume Properties
Accessible surface: 408.314	Positive charged surface: 193.176	Negative charged surface: 215.138	Volume: 182.75
Hydrophobic surface: 214.758	Hydrophilic surface: 193.556

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.