MMsINC Database Search


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MMsINC code: MMs01508006

Type: Neutral
Formula: C₁₆H₁₃F₂NO₄

SMILES:

FC(F)Oc1cc(ccc1)C(=O)Nc1cc(ccc1)C(OC)=O

InChI:

InChI=1/C16H13F2NO4/c1-22-15(21)11-5-2-6-12(8-11)19-14(20)10-4-3-7-13(9-10)23-16(17)18/h2-9,16H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5655 kcal/mol

Physical Properties
Molecular Weight: 321.279 g/mol	logS: -3.87085	SlogP: 3.7468	Reactive groups: 0

Topological Properties
Globularity: 0.0179974	Sterimol/B1: 2.21018	Sterimol/B2: 2.5463	Sterimol/B3: 2.88886
Sterimol/B4: 7.33224	Sterimol/L: 17.2895

Surface and Volume Properties
Accessible surface: 542.986	Positive charged surface: 305.569	Negative charged surface: 237.417	Volume: 276.375
Hydrophobic surface: 379.545	Hydrophilic surface: 163.441

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.