MMsINC Database Search


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MMsINC code: MMs00589700

Type: Neutral
Formula: C₁₇H₁₁F₃O₄

SMILES:

FC(F)(F)C=1Oc2c(ccc(O)c2)C(=O)C=1c1ccccc1OC

InChI:

InChI=1/C17H11F3O4/c1-23-12-5-3-2-4-10(12)14-15(22)11-7-6-9(21)8-13(11)24-16(14)17(18,19)20/h2-8,21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9351 kcal/mol

Physical Properties
Molecular Weight: 336.265 g/mol	logS: -5.3295	SlogP: 4.3694	Reactive groups: 1

Topological Properties
Globularity: 0.169872	Sterimol/B1: 2.23306	Sterimol/B2: 3.41193	Sterimol/B3: 5.06142
Sterimol/B4: 7.09821	Sterimol/L: 14.8142

Surface and Volume Properties
Accessible surface: 517.206	Positive charged surface: 277.134	Negative charged surface: 240.072	Volume: 273.75
Hydrophobic surface: 350.914	Hydrophilic surface: 166.292

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.