MMsINC Database Search


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MMsINC code: MMs00619223

Type: Neutral
Formula: C₁₄H₁₁F₃O₄

SMILES:

FC(F)(F)C1=CC(Oc2c1ccc(OC(=O)CC)c2C)=O

InChI:

InChI=1/C14H11F3O4/c1-3-11(18)20-10-5-4-8-9(14(15,16)17)6-12(19)21-13(8)7(10)2/h4-6H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7274 kcal/mol

Physical Properties
Molecular Weight: 300.232 g/mol	logS: -4.57934	SlogP: 3.59502	Reactive groups: 0

Topological Properties
Globularity: 0.0550523	Sterimol/B1: 2.11571	Sterimol/B2: 3.56527	Sterimol/B3: 3.87188
Sterimol/B4: 5.29424	Sterimol/L: 14.7322

Surface and Volume Properties
Accessible surface: 477.269	Positive charged surface: 225.204	Negative charged surface: 252.066	Volume: 244.5
Hydrophobic surface: 273.207	Hydrophilic surface: 204.062

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.