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MMsINC code: MMs00054446

Type: Neutral
Formula: C₁₄H₁₆F₃NO₄

SMILES:

Fc1c(F)cc(cc1F)CC(NC(OC(C)(C)C)=O)C(O)=O

InChI:

InChI=1/C14H16F3NO4/c1-14(2,3)22-13(21)18-10(12(19)20)6-7-4-8(15)11(17)9(16)5-7/h4-5,10H,6H2,1-3H3,(H,18,21)(H,19,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4286 kcal/mol

Physical Properties
Molecular Weight: 319.279 g/mol	logS: -3.53171	SlogP: 2.62427	Reactive groups: 0

Topological Properties
Globularity: 0.136637	Sterimol/B1: 3.36052	Sterimol/B2: 3.97792	Sterimol/B3: 5.55767
Sterimol/B4: 6.16633	Sterimol/L: 12.5721

Surface and Volume Properties
Accessible surface: 532.28	Positive charged surface: 284.378	Negative charged surface: 247.902	Volume: 269.375
Hydrophobic surface: 363.874	Hydrophilic surface: 168.406

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00054447
APOLLO-ZINC02569505