MMsINC Database Search


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MMsINC code: MMs00710306

Type: Neutral
Formula: C₁₃H₁₁F₃O₃

SMILES:

FC(F)(F)C1=CC(Oc2c1ccc(OCCC)c2)=O

InChI:

InChI=1/C13H11F3O3/c1-2-5-18-8-3-4-9-10(13(14,15)16)7-12(17)19-11(9)6-8/h3-4,6-7H,2,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9476 kcal/mol

Physical Properties
Molecular Weight: 272.222 g/mol	logS: -4.44294	SlogP: 3.76	Reactive groups: 0

Topological Properties
Globularity: 0.0188	Sterimol/B1: 2.63808	Sterimol/B2: 2.63821	Sterimol/B3: 3.44753
Sterimol/B4: 5.0975	Sterimol/L: 14.7422

Surface and Volume Properties
Accessible surface: 459.915	Positive charged surface: 227.099	Negative charged surface: 232.815	Volume: 223
Hydrophobic surface: 270.728	Hydrophilic surface: 189.187

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

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Ions/Tautomers related molecules: no related molecules available.