MMsINC Database Search


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MMsINC code: MMs00619248

Type: Neutral
Formula: C₁₈H₁₇F₃O₄

SMILES:

FC(F)(F)C1=CC(Oc2c1ccc(OC(=O)C1CCCCC1)c2C)=O

InChI:

InChI=1/C18H17F3O4/c1-10-14(24-17(23)11-5-3-2-4-6-11)8-7-12-13(18(19,20)21)9-15(22)25-16(10)12/h7-9,11H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9763 kcal/mol

Physical Properties
Molecular Weight: 354.324 g/mol	logS: -6.22473	SlogP: 4.76532	Reactive groups: 0

Topological Properties
Globularity: 0.0501685	Sterimol/B1: 2.15517	Sterimol/B2: 2.44511	Sterimol/B3: 4.12993
Sterimol/B4: 6.59215	Sterimol/L: 16.4765

Surface and Volume Properties
Accessible surface: 552.716	Positive charged surface: 301.717	Negative charged surface: 250.999	Volume: 299.5
Hydrophobic surface: 377.353	Hydrophilic surface: 175.363

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.