MMsINC Database Search


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MMsINC code: MMs02213064

Type: Neutral
Formula: C₁₅H₁₁F₃N₂O₃

SMILES:

FC(F)(F)c1cc(NC(=O)Nc2ccc(cc2)C(O)=O)ccc1

InChI:

InChI=1/C15H11F3N2O3/c16-15(17,18)10-2-1-3-12(8-10)20-14(23)19-11-6-4-9(5-7-11)13(21)22/h1-8H,(H,21,22)(H2,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7013 kcal/mol

Physical Properties
Molecular Weight: 324.258 g/mol	logS: -4.278	SlogP: 4.3591	Reactive groups: 0

Topological Properties
Globularity: 0.032405	Sterimol/B1: 2.097	Sterimol/B2: 2.44024	Sterimol/B3: 4.71108
Sterimol/B4: 5.82285	Sterimol/L: 17.3501

Surface and Volume Properties
Accessible surface: 527.021	Positive charged surface: 242.359	Negative charged surface: 284.662	Volume: 262
Hydrophobic surface: 268.399	Hydrophilic surface: 258.622

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02213065
NCID-ZINC00022949