MMsINC Database Search


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MMsINC code: MMs00560639

Type: Ionized
Formula: C₁₁H₁₀F₃O₅-

SMILES:

FC(F)(F)C(O)(C(=O)[O-])c1cc(OC)c(OC)cc1

InChI:

InChI=1/C11H11F3O5/c1-18-7-4-3-6(5-8(7)19-2)10(17,9(15)16)11(12,13)14/h3-5,17H,1-2H3,(H,15,16)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6983 kcal/mol

Physical Properties
Molecular Weight: 279.19 g/mol	logS: -2.59594	SlogP: 0.935	Reactive groups: 1

Topological Properties
Globularity: 0.103816	Sterimol/B1: 2.34793	Sterimol/B2: 3.73935	Sterimol/B3: 3.83238
Sterimol/B4: 7.13667	Sterimol/L: 12.4474

Surface and Volume Properties
Accessible surface: 442.109	Positive charged surface: 246.225	Negative charged surface: 195.884	Volume: 215.875
Hydrophobic surface: 246.924	Hydrophilic surface: 195.185

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00560638
CHEMBLOCK-ZINC04594520