MMsINC Database Search


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MMsINC code: MMs02617471

Type: Neutral
Formula: C₁₈H₂₃F₃N₂O₄

SMILES:

FC(F)(F)c1ccccc1C(N1CCN(CC1)C(OC(C)(C)C)=O)C(O)=O

InChI:

InChI=1/C18H23F3N2O4/c1-17(2,3)27-16(26)23-10-8-22(9-11-23)14(15(24)25)12-6-4-5-7-13(12)18(19,20)21/h4-7,14H,8-11H2,1-3H3,(H,24,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.317 kcal/mol

Physical Properties
Molecular Weight: 388.386 g/mol	logS: -3.58259	SlogP: 3.7908	Reactive groups: 0

Topological Properties
Globularity: 0.111793	Sterimol/B1: 2.87318	Sterimol/B2: 4.69409	Sterimol/B3: 5.08344
Sterimol/B4: 5.76595	Sterimol/L: 15.2666

Surface and Volume Properties
Accessible surface: 601.109	Positive charged surface: 373.62	Negative charged surface: 227.489	Volume: 338.5
Hydrophobic surface: 382.37	Hydrophilic surface: 218.739

Pharmacophoric Properties
Hydrogen bond donors: 2	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.