MMsINC Database Search


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MMsINC code: MMs01335600

Type: Neutral
Formula: C₁₇H₁₄F₃NO₄

SMILES:

FC(F)(F)c1ccccc1NC(=O)COc1ccc(cc1OC)C=O

InChI:

InChI=1/C17H14F3NO4/c1-24-15-8-11(9-22)6-7-14(15)25-10-16(23)21-13-5-3-2-4-12(13)17(18,19)20/h2-9H,10H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.861 kcal/mol

Physical Properties
Molecular Weight: 353.296 g/mol	logS: -4.54473	SlogP: 3.8555	Reactive groups: 1

Topological Properties
Globularity: 0.0170086	Sterimol/B1: 2.51148	Sterimol/B2: 2.72899	Sterimol/B3: 3.21286
Sterimol/B4: 7.4362	Sterimol/L: 17.1905

Surface and Volume Properties
Accessible surface: 577.853	Positive charged surface: 314.907	Negative charged surface: 262.945	Volume: 297.625
Hydrophobic surface: 375.16	Hydrophilic surface: 202.693

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.