MMsINC Database Search


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MMsINC code: MMs01309249

Type: Neutral
Formula: C₁₇H₁₃F₂NO₄

SMILES:

FC(F)Oc1ccc(cc1)/C(/NC(=O)c1ccccc1)=C/C(O)=O

InChI:

InChI=1/C17H13F2NO4/c18-17(19)24-13-8-6-11(7-9-13)14(10-15(21)22)20-16(23)12-4-2-1-3-5-12/h1-10,17H,(H,20,23)(H,21,22)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.214 kcal/mol

Physical Properties
Molecular Weight: 333.29 g/mol	logS: -4.00037	SlogP: 3.5634	Reactive groups: 0

Topological Properties
Globularity: 0.0976094	Sterimol/B1: 3.46131	Sterimol/B2: 3.62234	Sterimol/B3: 4.14952
Sterimol/B4: 7.3678	Sterimol/L: 15.4396

Surface and Volume Properties
Accessible surface: 542.779	Positive charged surface: 287.882	Negative charged surface: 254.898	Volume: 285
Hydrophobic surface: 344.582	Hydrophilic surface: 198.197

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: no related molecules available.