MMsINC Database Search


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MMsINC code: MMs00020084

Type: Neutral
Formula: C₇H₄F₃NO

SMILES:

Fc1c(F)c(F)ccc1C(=O)N

InChI:

InChI=1/C7H4F3NO/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2H,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6769 kcal/mol

Physical Properties
Molecular Weight: 175.109 g/mol	logS: -2.52194	SlogP: 1.2028	Reactive groups: 0

Topological Properties
Globularity: 2.20776e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09859	Sterimol/B3: 2.84724
Sterimol/B4: 5.14295	Sterimol/L: 10.1137

Surface and Volume Properties
Accessible surface: 302.451	Positive charged surface: 134.384	Negative charged surface: 168.067	Volume: 130.875
Hydrophobic surface: 203.888	Hydrophilic surface: 98.563

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.