MMsINC Database Search


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MMsINC code: MMs01660477

Type: Neutral
Formula: C₁₇H₁₄F₃NO₂

SMILES:

FC(F)(F)Oc1ccc(NC(=O)\C(=C/c2ccccc2)\C)cc1

InChI:

InChI=1/C17H14F3NO2/c1-12(11-13-5-3-2-4-6-13)16(22)21-14-7-9-15(10-8-14)23-17(18,19)20/h2-11H,1H3,(H,21,22)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3869 kcal/mol

Physical Properties
Molecular Weight: 321.298 g/mol	logS: -5.06697	SlogP: 5.0471	Reactive groups: 0

Topological Properties
Globularity: 0.0186063	Sterimol/B1: 2.21872	Sterimol/B2: 2.55014	Sterimol/B3: 3.95891
Sterimol/B4: 5.29466	Sterimol/L: 18.9047

Surface and Volume Properties
Accessible surface: 537.729	Positive charged surface: 244.594	Negative charged surface: 293.135	Volume: 280.25
Hydrophobic surface: 384.802	Hydrophilic surface: 152.927

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.