MMsINC Database Search


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MMsINC code: MMs01328999

Type: Neutral
Formula: C₁₇H₁₄F₃NO₃

SMILES:

FC(F)(F)c1ccccc1C(OCC(=O)Nc1ccccc1C)=O

InChI:

InChI=1/C17H14F3NO3/c1-11-6-2-5-9-14(11)21-15(22)10-24-16(23)12-7-3-4-8-13(12)17(18,19)20/h2-9H,10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9274 kcal/mol

Physical Properties
Molecular Weight: 337.297 g/mol	logS: -4.98006	SlogP: 4.12082	Reactive groups: 0

Topological Properties
Globularity: 0.0159746	Sterimol/B1: 2.17422	Sterimol/B2: 2.2167	Sterimol/B3: 3.63394
Sterimol/B4: 6.77676	Sterimol/L: 16.8557

Surface and Volume Properties
Accessible surface: 554.561	Positive charged surface: 280.192	Negative charged surface: 274.369	Volume: 290.125
Hydrophobic surface: 410.11	Hydrophilic surface: 144.451

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