MMsINC Database Search


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MMsINC code: MMs02175331

Type: Neutral
Formula: C₂₁H₁₇F₃O₃

SMILES:

FC(F)(F)c1cc(ccc1)\C=C/1\CCc2c(ccc(c2)C(OCC)=O)C\1=O

InChI:

InChI=1/C21H17F3O3/c1-2-27-20(26)16-8-9-18-14(12-16)6-7-15(19(18)25)10-13-4-3-5-17(11-13)21(22,23)24/h3-5,8-12H,2,6-7H2,1H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.706 kcal/mol

Physical Properties
Molecular Weight: 374.358 g/mol	logS: -6.11783	SlogP: 5.40607	Reactive groups: 1

Topological Properties
Globularity: 0.0466917	Sterimol/B1: 3.92657	Sterimol/B2: 4.04597	Sterimol/B3: 4.04968
Sterimol/B4: 4.39904	Sterimol/L: 20.2591

Surface and Volume Properties
Accessible surface: 625.666	Positive charged surface: 317.145	Negative charged surface: 308.521	Volume: 330.5
Hydrophobic surface: 423.675	Hydrophilic surface: 201.991

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.