MMsINC Database Search


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MMsINC code: MMs01493117

Type: Neutral
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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0469 kcal/mol

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

Topological Properties
Globularity: 0.0747349	Sterimol/B1: 2.52065	Sterimol/B2: 2.52509	Sterimol/B3: 4.28357
Sterimol/B4: 5.6528	Sterimol/L: 14.0348

Surface and Volume Properties
Accessible surface: 453.953	Positive charged surface: 213.589	Negative charged surface: 240.365	Volume: 230.125
Hydrophobic surface: 296.67	Hydrophilic surface: 157.283

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

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Ions/Tautomers related molecules

MMs01493119 ENAMINE-ZINC03529884	MMs01493120 ENAMINE-ZINC03529884	MMs01493121 ENAMINE-ZINC03529884
MMs01493118 ENAMINE-ZINC03529884