MMsINC Database Search


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MMsINC code: MMs01466250

Type: Neutral
Formula: C₁₇H₁₄F₃NO

SMILES:

FC(F)(F)c1ccc(cc1)\C=C\C(=O)Nc1ccccc1C

InChI:

InChI=1/C17H14F3NO/c1-12-4-2-3-5-15(12)21-16(22)11-8-13-6-9-14(10-7-13)17(18,19)20/h2-11H,1H3,(H,21,22)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4568 kcal/mol

Physical Properties
Molecular Weight: 305.299 g/mol	logS: -5.07771	SlogP: 4.97722	Reactive groups: 0

Topological Properties
Globularity: 0.0120488	Sterimol/B1: 2.04402	Sterimol/B2: 2.18265	Sterimol/B3: 3.01088
Sterimol/B4: 6.61272	Sterimol/L: 17.6328

Surface and Volume Properties
Accessible surface: 535.825	Positive charged surface: 237.125	Negative charged surface: 298.7	Volume: 273.25
Hydrophobic surface: 395.841	Hydrophilic surface: 139.984

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