MMsINC Database Search


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MMsINC code: MMs00054845

Type: Neutral
Formula: C₁₄H₉F₃O₂

SMILES:

FC(F)(F)c1ccccc1-c1ccc(cc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2632 kcal/mol

Physical Properties
Molecular Weight: 266.218 g/mol	logS: -4.83721	SlogP: 4.3821	Reactive groups: 0

Topological Properties
Globularity: 0.07128	Sterimol/B1: 2.41015	Sterimol/B2: 2.53656	Sterimol/B3: 3.64799
Sterimol/B4: 6.06066	Sterimol/L: 14.0475

Surface and Volume Properties
Accessible surface: 434.184	Positive charged surface: 194.097	Negative charged surface: 236.92	Volume: 221
Hydrophobic surface: 259.293	Hydrophilic surface: 174.891

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00054846
APOLLO-ZINC02574071