MMsINC Database Search


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MMsINC code: MMs00646478

Type: Neutral
Formula: C₂₀H₁₁F₃O₃

SMILES:

FC(F)(F)C=1Oc2c(ccc(O)c2)C(=O)C=1c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H11F3O3/c21-20(22,23)19-17(14-7-3-5-11-4-1-2-6-13(11)14)18(25)15-9-8-12(24)10-16(15)26-19/h1-10,24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.532 kcal/mol

Physical Properties
Molecular Weight: 356.299 g/mol	logS: -7.157	SlogP: 5.514	Reactive groups: 1

Topological Properties
Globularity: 0.151872	Sterimol/B1: 2.59244	Sterimol/B2: 4.12713	Sterimol/B3: 4.55112
Sterimol/B4: 6.8831	Sterimol/L: 15.2226

Surface and Volume Properties
Accessible surface: 536.578	Positive charged surface: 245.323	Negative charged surface: 284.867	Volume: 297.25
Hydrophobic surface: 374.402	Hydrophilic surface: 162.176

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.