MMsINC Database Search


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MMsINC code: MMs01233403

Type: Neutral
Formula: C₁₇H₉F₃O₅

SMILES:

FC(F)(F)C=1Oc2c(ccc(O)c2)C(=O)C=1c1ccc(cc1)C(O)=O

InChI:

InChI=1/C17H9F3O5/c18-17(19,20)15-13(8-1-3-9(4-2-8)16(23)24)14(22)11-6-5-10(21)7-12(11)25-15/h1-7,21H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2394 kcal/mol

Physical Properties
Molecular Weight: 350.248 g/mol	logS: -5.24852	SlogP: 4.059	Reactive groups: 1

Topological Properties
Globularity: 0.048005	Sterimol/B1: 2.25616	Sterimol/B2: 3.35097	Sterimol/B3: 4.21064
Sterimol/B4: 5.8156	Sterimol/L: 16.8537

Surface and Volume Properties
Accessible surface: 518.379	Positive charged surface: 236.708	Negative charged surface: 281.671	Volume: 274.875
Hydrophobic surface: 255.766	Hydrophilic surface: 262.613

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

MMs01233404
ENAMINE-ZINC00569903