MMsINC Database Search


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MMsINC code: MMs00604072

Type: Neutral
Formula: C₁₆H₁₃F₂NO₄

SMILES:

Fc1cc(F)ccc1OCC(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C16H13F2NO4/c1-22-16(21)11-4-2-3-5-13(11)19-15(20)9-23-14-7-6-10(17)8-12(14)18/h2-8H,9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5677 kcal/mol

Physical Properties
Molecular Weight: 321.279 g/mol	logS: -4.40338	SlogP: 2.7689	Reactive groups: 0

Topological Properties
Globularity: 0.0220441	Sterimol/B1: 1.969	Sterimol/B2: 2.43934	Sterimol/B3: 3.24295
Sterimol/B4: 8.8982	Sterimol/L: 16.0907

Surface and Volume Properties
Accessible surface: 555.865	Positive charged surface: 325.408	Negative charged surface: 230.457	Volume: 276.125
Hydrophobic surface: 482.004	Hydrophilic surface: 73.861

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.