MMsINC Database Search


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MMsINC code: MMs00020102

Type: Neutral
Formula: C₈H₆F₃NO₂

SMILES:

FC(F)(F)Oc1cc(ccc1)C(=O)N

InChI:

InChI=1/C8H6F3NO2/c9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h1-4H,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1193 kcal/mol

Physical Properties
Molecular Weight: 205.135 g/mol	logS: -2.82633	SlogP: 2.104	Reactive groups: 0

Topological Properties
Globularity: 0.0185066	Sterimol/B1: 2.56147	Sterimol/B2: 2.63731	Sterimol/B3: 2.63882
Sterimol/B4: 5.59537	Sterimol/L: 11.9486

Surface and Volume Properties
Accessible surface: 348.422	Positive charged surface: 137.384	Negative charged surface: 211.039	Volume: 155.25
Hydrophobic surface: 129.878	Hydrophilic surface: 218.544

Pharmacophoric Properties
Hydrogen bond donors: 1	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.