MMsINC Database Search


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MMsINC code: MMs01685902

Type: Neutral
Formula: C₁₇H₁₆F₃NO₃

SMILES:

FC(F)(F)Oc1ccc(NC(=O)C(Oc2ccc(cc2)C)C)cc1

InChI:

InChI=1/C17H16F3NO3/c1-11-3-7-14(8-4-11)23-12(2)16(22)21-13-5-9-15(10-6-13)24-17(18,19)20/h3-10,12H,1-2H3,(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.98 kcal/mol

Physical Properties
Molecular Weight: 339.313 g/mol	logS: -5.42215	SlogP: 4.71952	Reactive groups: 0

Topological Properties
Globularity: 0.0443821	Sterimol/B1: 2.74682	Sterimol/B2: 3.278	Sterimol/B3: 4.41754
Sterimol/B4: 5.10711	Sterimol/L: 19.6588

Surface and Volume Properties
Accessible surface: 578.014	Positive charged surface: 278.477	Negative charged surface: 299.537	Volume: 294
Hydrophobic surface: 398.932	Hydrophilic surface: 179.082

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