MMsINC Database Search


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MMsINC code: MMs01493624

Type: Neutral
Formula: C₁₅H₁₃F₃N₂O₄

SMILES:

FC(F)(F)CNC(=O)COC(=O)/C(=C/c1ccc(OC)cc1)/C#N

InChI:

InChI=1/C15H13F3N2O4/c1-23-12-4-2-10(3-5-12)6-11(7-19)14(22)24-8-13(21)20-9-15(16,17)18/h2-6H,8-9H2,1H3,(H,20,21)/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8792 kcal/mol

Physical Properties
Molecular Weight: 342.273 g/mol	logS: -3.96533	SlogP: 2.24378	Reactive groups: 0

Topological Properties
Globularity: 0.0121384	Sterimol/B1: 2.11219	Sterimol/B2: 2.74901	Sterimol/B3: 2.9791
Sterimol/B4: 6.14611	Sterimol/L: 19.9747

Surface and Volume Properties
Accessible surface: 576.374	Positive charged surface: 304.017	Negative charged surface: 272.356	Volume: 282
Hydrophobic surface: 311.924	Hydrophilic surface: 264.45

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.