MMsINC Database Search


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MMsINC code: MMs00054328

Type: Neutral
Formula: C₁₅H₁₈F₃NO₄

SMILES:

FC(F)(F)c1cc(ccc1)CC(NC(OC(C)(C)C)=O)C(O)=O

InChI:

InChI=1/C15H18F3NO4/c1-14(2,3)23-13(22)19-11(12(20)21)8-9-5-4-6-10(7-9)15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4392 kcal/mol

Physical Properties
Molecular Weight: 333.306 g/mol	logS: -3.70332	SlogP: 3.53727	Reactive groups: 0

Topological Properties
Globularity: 0.155959	Sterimol/B1: 2.64127	Sterimol/B2: 4.22873	Sterimol/B3: 5.31878
Sterimol/B4: 7.96339	Sterimol/L: 12.5109

Surface and Volume Properties
Accessible surface: 548.855	Positive charged surface: 281.314	Negative charged surface: 267.541	Volume: 286.5
Hydrophobic surface: 287.282	Hydrophilic surface: 261.573

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

MMs00054329
APOLLO-ZINC02567678