MMsINC Database Search


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MMsINC code: MMs01608315

Type: Ionized
Formula: C₁₇H₈F₃O₆-

SMILES:

FC(F)(F)C=1Oc2c(ccc(O)c2)C(=O)C=1Oc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C17H9F3O6/c18-17(19,20)15-14(25-10-4-1-8(2-5-10)16(23)24)13(22)11-6-3-9(21)7-12(11)26-15/h1-7,21H,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5495 kcal/mol

Physical Properties
Molecular Weight: 365.239 g/mol	logS: -5.55022	SlogP: 2.6036	Reactive groups: 1

Topological Properties
Globularity: 0.0884762	Sterimol/B1: 2.95087	Sterimol/B2: 4.09394	Sterimol/B3: 4.72341
Sterimol/B4: 5.95576	Sterimol/L: 16.2453

Surface and Volume Properties
Accessible surface: 530.43	Positive charged surface: 205.789	Negative charged surface: 324.64	Volume: 279.25
Hydrophobic surface: 268.387	Hydrophilic surface: 262.043

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01608314
ENAMINE-ZINC05344421