MMsINC Database Search


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MMsINC code: MMs00667997

Type: Neutral
Formula: C₁₇H₁₁F₃O₅

SMILES:

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

InChI:

InChI=1/C17H11F3O5/c1-23-10-3-2-4-11(8-10)24-15-14(22)12-6-5-9(21)7-13(12)25-16(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)=95.5198 kcal/mol

Physical Properties
Molecular Weight: 352.264 g/mol	logS: -5.37075	SlogP: 4.2487	Reactive groups: 1

Topological Properties
Globularity: 0.073094	Sterimol/B1: 3.28616	Sterimol/B2: 3.70128	Sterimol/B3: 3.75113
Sterimol/B4: 6.1607	Sterimol/L: 17.1158

Surface and Volume Properties
Accessible surface: 534.116	Positive charged surface: 276.334	Negative charged surface: 257.783	Volume: 281.25
Hydrophobic surface: 350.189	Hydrophilic surface: 183.927

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.