MMsINC Database Search


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MMsINC code: MMs01613794

Type: Neutral
Formula: C₁₇H₁₄F₃NO₂

SMILES:

FC(F)(F)c1ccccc1NC(=O)\C=C\c1ccc(OC)cc1

InChI:

InChI=1/C17H14F3NO2/c1-23-13-9-6-12(7-10-13)8-11-16(22)21-15-5-3-2-4-14(15)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)=89.4033 kcal/mol

Physical Properties
Molecular Weight: 321.298 g/mol	logS: -4.96762	SlogP: 4.6774	Reactive groups: 0

Topological Properties
Globularity: 0.0127615	Sterimol/B1: 2.46418	Sterimol/B2: 3.30166	Sterimol/B3: 3.43468
Sterimol/B4: 5.74442	Sterimol/L: 18.2085

Surface and Volume Properties
Accessible surface: 557.272	Positive charged surface: 275.651	Negative charged surface: 281.622	Volume: 282.75
Hydrophobic surface: 418.283	Hydrophilic surface: 138.989

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.