MMsINC Database Search


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MMsINC code: MMs00795896

Type: Neutral
Formula: C₁₇H₁₆F₃NO₂

SMILES:

FC(F)(F)c1ccccc1NC(=O)C(Oc1ccccc1C)C

InChI:

InChI=1/C17H16F3NO2/c1-11-7-3-6-10-15(11)23-12(2)16(22)21-14-9-5-4-8-13(14)17(18,19)20/h3-10,12H,1-2H3,(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.76 kcal/mol

Physical Properties
Molecular Weight: 323.314 g/mol	logS: -4.97592	SlogP: 4.73132	Reactive groups: 0

Topological Properties
Globularity: 0.0738723	Sterimol/B1: 2.21507	Sterimol/B2: 2.84827	Sterimol/B3: 4.47421
Sterimol/B4: 6.77181	Sterimol/L: 15.5782

Surface and Volume Properties
Accessible surface: 542.977	Positive charged surface: 264.078	Negative charged surface: 278.899	Volume: 289.75
Hydrophobic surface: 409.731	Hydrophilic surface: 133.246

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.