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MMsINC code: MMs01493118

Type: Tautomer
Formula: C₁₄H₁₃F₃O₂

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)C1CCCCC1=O

InChI:

InChI=1/C14H13F3O2/c15-14(16,17)10-5-3-4-9(8-10)13(19)11-6-1-2-7-12(11)18/h3-5,8,11H,1-2,6-7H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6258 kcal/mol

Physical Properties
Molecular Weight: 270.25 g/mol	logS: -3.78369	SlogP: 3.9589	Reactive groups: 0

Topological Properties
Globularity: 0.0779484	Sterimol/B1: 2.52513	Sterimol/B2: 2.64095	Sterimol/B3: 4.35689
Sterimol/B4: 5.64249	Sterimol/L: 14.1498

Surface and Volume Properties
Accessible surface: 452.896	Positive charged surface: 212.131	Negative charged surface: 240.765	Volume: 231.5
Hydrophobic surface: 296.288	Hydrophilic surface: 156.608

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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:

MMs01493117
ENAMINE-ZINC03529884