MMsINC Database Search


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MMsINC code: MMs03213316

Type: Neutral
Formula: C₁₈H₁₆F₃NO₅

SMILES:

FC(F)(F)c1ccc(Oc2ccc(OC(C(=O)CC(OC)=O)C)cc2)nc1

InChI:

InChI=1/C18H16F3NO5/c1-11(15(23)9-17(24)25-2)26-13-4-6-14(7-5-13)27-16-8-3-12(10-22-16)18(19,20)21/h3-8,10-11H,9H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2196 kcal/mol

Physical Properties
Molecular Weight: 383.322 g/mol	logS: -4.27629	SlogP: 4.1037	Reactive groups: 1

Topological Properties
Globularity: 0.0347085	Sterimol/B1: 2.15636	Sterimol/B2: 3.00725	Sterimol/B3: 4.06832
Sterimol/B4: 6.22905	Sterimol/L: 20.9952

Surface and Volume Properties
Accessible surface: 640.083	Positive charged surface: 357.936	Negative charged surface: 282.147	Volume: 324.25
Hydrophobic surface: 433.94	Hydrophilic surface: 206.143

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.