MMsINC Database Search


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MMsINC code: MMs00053591

Type: Neutral
Formula: C₁₂H₈F₃NO

SMILES:

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

InChI:

InChI=1/C12H8F3NO/c13-12(14,15)11(17)6-5-8-7-16-10-4-2-1-3-9(8)10/h1-7,16H/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4411 kcal/mol

Physical Properties
Molecular Weight: 239.196 g/mol	logS: -3.5685	SlogP: 3.7324	Reactive groups: 1

Topological Properties
Globularity: 0.00974692	Sterimol/B1: 2.46146	Sterimol/B2: 2.63754	Sterimol/B3: 2.63959
Sterimol/B4: 5.85057	Sterimol/L: 14.1169

Surface and Volume Properties
Accessible surface: 424.182	Positive charged surface: 149.927	Negative charged surface: 268.412	Volume: 200.125
Hydrophobic surface: 228.496	Hydrophilic surface: 195.686

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.