MMsINC Database Search


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MMsINC code: MMs02177564

Type: Neutral
Formula: C₈H₈F₃NO

SMILES:

FC(F)(F)C(O)(C)c1cccnc1

InChI:

InChI=1/C8H8F3NO/c1-7(13,8(9,10)11)6-3-2-4-12-5-6/h2-5,13H,1H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6832 kcal/mol

Physical Properties
Molecular Weight: 191.152 g/mol	logS: -1.30796	SlogP: 2.5828	Reactive groups: 0

Topological Properties
Globularity: 0.184601	Sterimol/B1: 2.44777	Sterimol/B2: 2.56585	Sterimol/B3: 4.26469
Sterimol/B4: 4.48447	Sterimol/L: 10.0877

Surface and Volume Properties
Accessible surface: 328.971	Positive charged surface: 166.231	Negative charged surface: 162.74	Volume: 155.75
Hydrophobic surface: 177.814	Hydrophilic surface: 151.157

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