MMsINC Database Search


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MMsINC code: MMs02613220

Type: Neutral
Formula: C₁₅H₁₁F₃N₂O₃

SMILES:

FC(F)(F)c1ncccc1C(Oc1ccc(cc1)CC(=O)N)=O

InChI:

InChI=1/C15H11F3N2O3/c16-15(17,18)13-11(2-1-7-20-13)14(22)23-10-5-3-9(4-6-10)8-12(19)21/h1-7H,8H2,(H2,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8324 kcal/mol

Physical Properties
Molecular Weight: 324.258 g/mol	logS: -3.76386	SlogP: 2.65887	Reactive groups: 0

Topological Properties
Globularity: 0.0431239	Sterimol/B1: 2.48276	Sterimol/B2: 2.76794	Sterimol/B3: 3.86219
Sterimol/B4: 6.32503	Sterimol/L: 17.1038

Surface and Volume Properties
Accessible surface: 524.419	Positive charged surface: 289.799	Negative charged surface: 234.62	Volume: 264.125
Hydrophobic surface: 302.905	Hydrophilic surface: 221.514

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.