MMsINC Database Search


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MMsINC code: MMs02127300

Type: Neutral
Formula: C₁₈H₁₁F₃O₄

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)CC=1C(Oc2c(cccc2)C=1O)=O

InChI:

InChI=1/C18H11F3O4/c19-18(20,21)11-7-5-10(6-8-11)14(22)9-13-16(23)12-3-1-2-4-15(12)25-17(13)24/h1-8,23H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9981 kcal/mol

Physical Properties
Molecular Weight: 348.276 g/mol	logS: -5.49239	SlogP: 4.478	Reactive groups: 0

Topological Properties
Globularity: 0.0557369	Sterimol/B1: 2.7906	Sterimol/B2: 3.3698	Sterimol/B3: 3.86915
Sterimol/B4: 5.54784	Sterimol/L: 17.4834

Surface and Volume Properties
Accessible surface: 542.974	Positive charged surface: 228.31	Negative charged surface: 314.664	Volume: 282.125
Hydrophobic surface: 330.308	Hydrophilic surface: 212.666

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.