MMsINC Database Search


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MMsINC code: MMs00501792

Type: Neutral
Formula: C₁₆H₁₂F₃NO₃

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)NCc1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H12F3NO3/c17-16(18,19)13-7-5-11(6-8-13)14(21)20-9-10-1-3-12(4-2-10)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)=61.3361 kcal/mol

Physical Properties
Molecular Weight: 323.27 g/mol	logS: -4.32486	SlogP: 3.9115	Reactive groups: 0

Topological Properties
Globularity: 0.0519898	Sterimol/B1: 2.51251	Sterimol/B2: 3.85722	Sterimol/B3: 4.83762
Sterimol/B4: 5.16241	Sterimol/L: 17.0059

Surface and Volume Properties
Accessible surface: 537.089	Positive charged surface: 240.102	Negative charged surface: 296.987	Volume: 271.25
Hydrophobic surface: 291.777	Hydrophilic surface: 245.312

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00501793
CHEMBLOCK-ZINC00141631