MMsINC Database Search


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MMsINC code: MMs00616579

Type: Neutral
Formula: C₁₆H₁₄F₃NO

SMILES:

FC(F)(F)c1ccccc1NC(=O)CCc1ccccc1

InChI:

InChI=1/C16H14F3NO/c17-16(18,19)13-8-4-5-9-14(13)20-15(21)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7662 kcal/mol

Physical Properties
Molecular Weight: 293.288 g/mol	logS: -4.35481	SlogP: 4.58817	Reactive groups: 0

Topological Properties
Globularity: 0.0477259	Sterimol/B1: 3.22115	Sterimol/B2: 3.74421	Sterimol/B3: 4.02356
Sterimol/B4: 4.88151	Sterimol/L: 16.3106

Surface and Volume Properties
Accessible surface: 517.726	Positive charged surface: 242.988	Negative charged surface: 274.737	Volume: 261.5
Hydrophobic surface: 394.142	Hydrophilic surface: 123.584

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.