MMsINC Database Search


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MMsINC code: MMs02110081

Type: Neutral
Formula: C₁₄H₉F₃O₂

SMILES:

FC(F)(F)c1cc(Oc2ccccc2C=O)ccc1

InChI:

InChI=1/C14H9F3O2/c15-14(16,17)11-5-3-6-12(8-11)19-13-7-2-1-4-10(13)9-18/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2296 kcal/mol

Physical Properties
Molecular Weight: 266.218 g/mol	logS: -4.23025	SlogP: 4.6217	Reactive groups: 1

Topological Properties
Globularity: 0.172141	Sterimol/B1: 2.82438	Sterimol/B2: 4.1268	Sterimol/B3: 4.22379
Sterimol/B4: 5.87736	Sterimol/L: 12.8717

Surface and Volume Properties
Accessible surface: 449.07	Positive charged surface: 196.444	Negative charged surface: 252.627	Volume: 224.5
Hydrophobic surface: 285.411	Hydrophilic surface: 163.659

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.