MMsINC Database Search


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MMsINC code: MMs01302978

Type: Neutral
Formula: C₈H₅F₄NO

SMILES:

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

InChI:

InChI=1/C8H5F4NO/c9-5-2-1-3-6(4-5)13-7(14)8(10,11)12/h1-4H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.526 kcal/mol

Physical Properties
Molecular Weight: 207.126 g/mol	logS: -2.96494	SlogP: 2.7464	Reactive groups: 0

Topological Properties
Globularity: 0.0339163	Sterimol/B1: 2.51339	Sterimol/B2: 2.69795	Sterimol/B3: 2.73364
Sterimol/B4: 5.15419	Sterimol/L: 11.2259

Surface and Volume Properties
Accessible surface: 355.391	Positive charged surface: 120.089	Negative charged surface: 235.302	Volume: 151.5
Hydrophobic surface: 198.209	Hydrophilic surface: 157.182

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.