MMsINC Database Search


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MMsINC code: MMs03314130

Type: Neutral
Formula: C₁₆H₁₃F₂NO₄

SMILES:

FC(F)Oc1ccccc1C(=O)NCc1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H13F2NO4/c17-16(18)23-13-4-2-1-3-12(13)14(20)19-9-10-5-7-11(8-6-10)15(21)22/h1-8,16H,9H2,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1954 kcal/mol

Physical Properties
Molecular Weight: 321.279 g/mol	logS: -3.40256	SlogP: 3.6025	Reactive groups: 0

Topological Properties
Globularity: 0.0503619	Sterimol/B1: 2.51689	Sterimol/B2: 3.6485	Sterimol/B3: 3.66381
Sterimol/B4: 6.7301	Sterimol/L: 16.6934

Surface and Volume Properties
Accessible surface: 544.633	Positive charged surface: 287.776	Negative charged surface: 256.857	Volume: 274.5
Hydrophobic surface: 327.999	Hydrophilic surface: 216.634

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

MMs03314131
PUBCHEM-ZINC05583665