MMsINC Database Search


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MMsINC code: MMs01482880

Type: Neutral
Formula: C₁₆H₁₃F₂NO₅

SMILES:

FC(F)Oc1ccccc1NC(=O)COC(=O)c1cc(O)ccc1

InChI:

InChI=1/C16H13F2NO5/c17-16(18)24-13-7-2-1-6-12(13)19-14(21)9-23-15(22)10-4-3-5-11(20)8-10/h1-8,16,20H,9H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7121 kcal/mol

Physical Properties
Molecular Weight: 337.278 g/mol	logS: -3.53534	SlogP: 3.209	Reactive groups: 0

Topological Properties
Globularity: 0.0146058	Sterimol/B1: 2.54189	Sterimol/B2: 2.54311	Sterimol/B3: 3.69246
Sterimol/B4: 7.04958	Sterimol/L: 17.6722

Surface and Volume Properties
Accessible surface: 564.703	Positive charged surface: 309.57	Negative charged surface: 255.132	Volume: 283.25
Hydrophobic surface: 349.831	Hydrophilic surface: 214.872

Pharmacophoric Properties
Hydrogen bond donors: 2	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.