MMsINC Database Search


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MMsINC code: MMs02945496

Type: Neutral
Formula: C₁₁H₈F₇NO₂

SMILES:

Fc1cc(NC(=O)CC(O)(C(F)(F)F)C(F)(F)F)ccc1

InChI:

InChI=1/C11H8F7NO2/c12-6-2-1-3-7(4-6)19-8(20)5-9(21,10(13,14)15)11(16,17)18/h1-4,21H,5H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0528 kcal/mol

Physical Properties
Molecular Weight: 319.176 g/mol	logS: -3.72731	SlogP: 3.8498	Reactive groups: 0

Topological Properties
Globularity: 0.0851067	Sterimol/B1: 2.54907	Sterimol/B2: 3.22462	Sterimol/B3: 3.73958
Sterimol/B4: 5.28003	Sterimol/L: 13.6581

Surface and Volume Properties
Accessible surface: 446.965	Positive charged surface: 163.011	Negative charged surface: 283.954	Volume: 218.75
Hydrophobic surface: 224.019	Hydrophilic surface: 222.946

Pharmacophoric Properties
Hydrogen bond donors: 2	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.