MMsINC Database Search


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MMsINC code: MMs00588546

Type: Neutral
Formula: C₁₇H₁₁F₃O₄

SMILES:

FC(F)(F)C=1Oc2c(ccc(O)c2)C(=O)C=1Oc1cc(ccc1)C

InChI:

InChI=1/C17H11F3O4/c1-9-3-2-4-11(7-9)23-15-14(22)12-6-5-10(21)8-13(12)24-16(15)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)=86.2796 kcal/mol

Physical Properties
Molecular Weight: 336.265 g/mol	logS: -5.79429	SlogP: 4.54852	Reactive groups: 1

Topological Properties
Globularity: 0.0844133	Sterimol/B1: 3.09398	Sterimol/B2: 3.49251	Sterimol/B3: 4.5042
Sterimol/B4: 5.95231	Sterimol/L: 15.8486

Surface and Volume Properties
Accessible surface: 522.265	Positive charged surface: 244.07	Negative charged surface: 278.195	Volume: 272.875
Hydrophobic surface: 348.684	Hydrophilic surface: 173.581

Pharmacophoric Properties
Hydrogen bond donors: 1	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.