MMsINC Database Search


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MMsINC code: MMs00646870

Type: Neutral
Formula: C₁₇H₁₁F₃O₅

SMILES:

FC(F)(F)C=1Oc2c(ccc(O)c2)C(=O)C=1Oc1ccc(OC)cc1

InChI:

InChI=1/C17H11F3O5/c1-23-10-3-5-11(6-4-10)24-15-14(22)12-7-2-9(21)8-13(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)=96.5533 kcal/mol

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

Topological Properties
Globularity: 0.125017	Sterimol/B1: 2.19493	Sterimol/B2: 2.69748	Sterimol/B3: 5.1835
Sterimol/B4: 7.26743	Sterimol/L: 15.3965

Surface and Volume Properties
Accessible surface: 534.368	Positive charged surface: 276.767	Negative charged surface: 257.6	Volume: 281
Hydrophobic surface: 349.802	Hydrophilic surface: 184.566

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.