MMsINC Database Search


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MMsINC code: MMs00648825

Type: Neutral
Formula: C₁₈H₁₃F₃O₄

SMILES:

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

InChI:

InChI=1/C18H13F3O4/c1-10-3-5-11(6-4-10)24-16-15(22)13-8-7-12(23-2)9-14(13)25-17(16)18(19,20)21/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.483 kcal/mol

Physical Properties
Molecular Weight: 350.292 g/mol	logS: -6.20662	SlogP: 4.85152	Reactive groups: 1

Topological Properties
Globularity: 0.0769037	Sterimol/B1: 2.45846	Sterimol/B2: 2.5437	Sterimol/B3: 5.00687
Sterimol/B4: 7.368	Sterimol/L: 17.1108

Surface and Volume Properties
Accessible surface: 553.013	Positive charged surface: 288.684	Negative charged surface: 264.329	Volume: 293.875
Hydrophobic surface: 421.127	Hydrophilic surface: 131.886

Pharmacophoric Properties
Hydrogen bond donors: 0	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.