MMsINC Database Search


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MMsINC code: MMs01526708

Type: Neutral
Formula: C₁₆H₁₂F₃NO₄

SMILES:

FC(F)(F)c1cc(NC(=O)COc2ccccc2C(O)=O)ccc1

InChI:

InChI=1/C16H12F3NO4/c17-16(18,19)10-4-3-5-11(8-10)20-14(21)9-24-13-7-2-1-6-12(13)15(22)23/h1-8H,9H2,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.174 kcal/mol

Physical Properties
Molecular Weight: 339.269 g/mol	logS: -4.45764	SlogP: 3.7326	Reactive groups: 0

Topological Properties
Globularity: 0.0206632	Sterimol/B1: 2.9288	Sterimol/B2: 3.40499	Sterimol/B3: 3.54546
Sterimol/B4: 6.35417	Sterimol/L: 17.2466

Surface and Volume Properties
Accessible surface: 555.408	Positive charged surface: 268.29	Negative charged surface: 287.118	Volume: 278.125
Hydrophobic surface: 317.538	Hydrophilic surface: 237.87

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01526709
ENAMINE-ZINC03884637