MMsINC Database Search


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MMsINC code: MMs02102288

Type: Neutral
Formula: C₁₀H₈F₃NO

SMILES:

FC(F)(F)C(O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C10H8F3NO/c11-10(12,13)9(15)7-5-14-8-4-2-1-3-6(7)8/h1-5,9,14-15H/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2573 kcal/mol

Physical Properties
Molecular Weight: 215.174 g/mol	logS: -2.52879	SlogP: 3.279	Reactive groups: 0

Topological Properties
Globularity: 0.0739404	Sterimol/B1: 2.46387	Sterimol/B2: 2.76352	Sterimol/B3: 3.29228
Sterimol/B4: 5.8463	Sterimol/L: 11.0582

Surface and Volume Properties
Accessible surface: 369.32	Positive charged surface: 156.374	Negative charged surface: 208.798	Volume: 174
Hydrophobic surface: 193.317	Hydrophilic surface: 176.003

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.