MMsINC Database Search


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MMsINC code: MMs00800427

Type: Neutral
Formula: C₁₇H₁₄F₃NO₄

SMILES:

Fc1c(F)c(F)ccc1NC(=O)COc1ccc(cc1OCC)C=O

InChI:

InChI=1/C17H14F3NO4/c1-2-24-14-7-10(8-22)3-6-13(14)25-9-15(23)21-12-5-4-11(18)16(19)17(12)20/h3-8H,2,9H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.732 kcal/mol

Physical Properties
Molecular Weight: 353.296 g/mol	logS: -4.70033	SlogP: 3.3326	Reactive groups: 1

Topological Properties
Globularity: 0.0161511	Sterimol/B1: 2.12198	Sterimol/B2: 2.46349	Sterimol/B3: 2.99106
Sterimol/B4: 9.00271	Sterimol/L: 17.42

Surface and Volume Properties
Accessible surface: 592.546	Positive charged surface: 335.922	Negative charged surface: 256.623	Volume: 297.625
Hydrophobic surface: 448.257	Hydrophilic surface: 144.289

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.