MMsINC Database Search


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MMsINC code: MMs01233183

Type: Neutral
Formula: C₁₆H₁₄F₃NO₃

SMILES:

FC(F)(F)c1ccc(NC(=O)COc2ccc(OC)cc2)cc1

InChI:

InChI=1/C16H14F3NO3/c1-22-13-6-8-14(9-7-13)23-10-15(21)20-12-4-2-11(3-5-12)16(17,18)19/h2-9H,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.88 kcal/mol

Physical Properties
Molecular Weight: 325.286 g/mol	logS: -4.53862	SlogP: 4.043	Reactive groups: 0

Topological Properties
Globularity: 0.0120254	Sterimol/B1: 2.60342	Sterimol/B2: 2.81152	Sterimol/B3: 3.05178
Sterimol/B4: 5.27897	Sterimol/L: 19.3923

Surface and Volume Properties
Accessible surface: 556.088	Positive charged surface: 295.378	Negative charged surface: 260.71	Volume: 275.75
Hydrophobic surface: 388	Hydrophilic surface: 168.088

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.