MMsINC Database Search


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MMsINC code: MMs02244256

Type: Neutral
Formula: C₁₈H₁₇F₃O₅

SMILES:

FC(F)(F)C1(OC(CC2=C1C(=O)c1c(cccc1OC)C2=O)CCC)O

InChI:

InChI=1/C18H17F3O5/c1-3-5-9-8-11-14(17(24,26-9)18(19,20)21)16(23)13-10(15(11)22)6-4-7-12(13)25-2/h4,6-7,9,24H,3,5,8H2,1-2H3/t9-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.826 kcal/mol

Physical Properties
Molecular Weight: 370.323 g/mol	logS: -4.87293	SlogP: 3.6306	Reactive groups: 1

Topological Properties
Globularity: 0.172738	Sterimol/B1: 2.08898	Sterimol/B2: 4.08772	Sterimol/B3: 5.89127
Sterimol/B4: 7.04123	Sterimol/L: 13.59

Surface and Volume Properties
Accessible surface: 539.223	Positive charged surface: 326.704	Negative charged surface: 212.519	Volume: 303.25
Hydrophobic surface: 356.128	Hydrophilic surface: 183.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.