MMsINC Database Search


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MMsINC code: MMs02132001

Type: Neutral
Formula: C₁₈H₁₃F₃O

SMILES:

FC(F)(F)c1ccc(cc1)\C=C\1/CCc2c(cccc2)C/1=O

InChI:

InChI=1/C18H13F3O/c19-18(20,21)15-9-5-12(6-10-15)11-14-8-7-13-3-1-2-4-16(13)17(14)22/h1-6,9-11H,7-8H2/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.372 kcal/mol

Physical Properties
Molecular Weight: 302.295 g/mol	logS: -5.40889	SlogP: 5.22937	Reactive groups: 1

Topological Properties
Globularity: 0.0459154	Sterimol/B1: 2.84926	Sterimol/B2: 3.24717	Sterimol/B3: 3.51757
Sterimol/B4: 6.62163	Sterimol/L: 14.4292

Surface and Volume Properties
Accessible surface: 499.762	Positive charged surface: 228.494	Negative charged surface: 271.267	Volume: 267.5
Hydrophobic surface: 376.202	Hydrophilic surface: 123.56

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.