MMsINC Database Search


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MMsINC code: MMs02220417

Type: Ionized
Formula: C₁₂H₁₀F₃O₄-

SMILES:

FC(F)(F)COC(=O)c1c(C(=O)[O-])c(ccc1C)C

InChI:

InChI=1/C12H11F3O4/c1-6-3-4-7(2)9(8(6)10(16)17)11(18)19-5-12(13,14)15/h3-4H,5H2,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6032 kcal/mol

Physical Properties
Molecular Weight: 275.202 g/mol	logS: -4.02729	SlogP: 1.80594	Reactive groups: 0

Topological Properties
Globularity: 0.100225	Sterimol/B1: 2.72628	Sterimol/B2: 3.39434	Sterimol/B3: 3.81236
Sterimol/B4: 7.36126	Sterimol/L: 12.5031

Surface and Volume Properties
Accessible surface: 445.582	Positive charged surface: 180.794	Negative charged surface: 264.788	Volume: 220.625
Hydrophobic surface: 254.85	Hydrophilic surface: 190.732

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02220416
NCID-ZINC01557178