MMsINC Database Search


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MMsINC code: MMs00052445

Type: Neutral
Formula: C₁₃H₁₂F₃NO₅

SMILES:

FC(F)(F)C(=O)NC(CC(O)=O)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C13H12F3NO5/c1-22-11(20)8-4-2-7(3-5-8)9(6-10(18)19)17-12(21)13(14,15)16/h2-5,9H,6H2,1H3,(H,17,21)(H,18,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6769 kcal/mol

Physical Properties
Molecular Weight: 319.235 g/mol	logS: -2.87349	SlogP: 2.1829	Reactive groups: 0

Topological Properties
Globularity: 0.0863152	Sterimol/B1: 2.84021	Sterimol/B2: 3.94096	Sterimol/B3: 4.05068
Sterimol/B4: 6.93855	Sterimol/L: 14.9473

Surface and Volume Properties
Accessible surface: 516.772	Positive charged surface: 262.625	Negative charged surface: 254.147	Volume: 252.5
Hydrophobic surface: 243.485	Hydrophilic surface: 273.287

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00052446
APOLLO-ZINC02511822