MMsINC Database Search


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MMsINC code: MMs02713107

Type: Neutral
Formula: C₁₆H₁₄F₃NO₂

SMILES:

FC(F)(F)c1ccc(NC(=O)C(OC)c2ccccc2)cc1

InChI:

InChI=1/C16H14F3NO2/c1-22-14(11-5-3-2-4-6-11)15(21)20-13-9-7-12(8-10-13)16(17,18)19/h2-10,14H,1H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5748 kcal/mol

Physical Properties
Molecular Weight: 309.287 g/mol	logS: -4.55406	SlogP: 4.4386	Reactive groups: 0

Topological Properties
Globularity: 0.122128	Sterimol/B1: 2.27193	Sterimol/B2: 3.673	Sterimol/B3: 4.18946
Sterimol/B4: 7.79468	Sterimol/L: 14.1716

Surface and Volume Properties
Accessible surface: 530.567	Positive charged surface: 272.915	Negative charged surface: 257.653	Volume: 272.125
Hydrophobic surface: 390.818	Hydrophilic surface: 139.749

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.