MMsINC Database Search


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MMsINC code: MMs03030742

Type: Neutral
Formula: C₁₅H₁₂F₃NO₂

SMILES:

FC(F)(F)c1cc(Nc2ccccc2C(OC)=O)ccc1

InChI:

InChI=1/C15H12F3NO2/c1-21-14(20)12-7-2-3-8-13(12)19-11-6-4-5-10(9-11)15(16,17)18/h2-9,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1672 kcal/mol

Physical Properties
Molecular Weight: 295.26 g/mol	logS: -4.44348	SlogP: 4.5471	Reactive groups: 0

Topological Properties
Globularity: 0.149362	Sterimol/B1: 2.23454	Sterimol/B2: 3.43351	Sterimol/B3: 4.48471
Sterimol/B4: 8.77316	Sterimol/L: 13.5118

Surface and Volume Properties
Accessible surface: 495.371	Positive charged surface: 264.955	Negative charged surface: 230.417	Volume: 254.5
Hydrophobic surface: 353.542	Hydrophilic surface: 141.829

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.