MMsINC Database Search


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MMsINC code: MMs00910175

Type: Neutral
Formula: C₁₈H₁₉F₃O₄

SMILES:

FC(F)(F)C1=CC(Oc2c1cc(CCCCCC)c(OC(=O)C)c2)=O

InChI:

InChI=1/C18H19F3O4/c1-3-4-5-6-7-12-8-13-14(18(19,20)21)9-17(23)25-16(13)10-15(12)24-11(2)22/h8-10H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6358 kcal/mol

Physical Properties
Molecular Weight: 356.34 g/mol	logS: -6.95367	SlogP: 5.01927	Reactive groups: 0

Topological Properties
Globularity: 0.0708118	Sterimol/B1: 2.55704	Sterimol/B2: 3.47138	Sterimol/B3: 4.6087
Sterimol/B4: 8.51375	Sterimol/L: 17.0636

Surface and Volume Properties
Accessible surface: 594.083	Positive charged surface: 317.607	Negative charged surface: 276.476	Volume: 311.5
Hydrophobic surface: 375.726	Hydrophilic surface: 218.357

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.