MMsINC Database Search


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MMsINC code: MMs00052446

Type: Ionized
Formula: C₁₃H₁₁F₃NO₅-

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)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.747 kcal/mol

Physical Properties
Molecular Weight: 318.227 g/mol	logS: -3.13394	SlogP: 0.8482	Reactive groups: 0

Topological Properties
Globularity: 0.111453	Sterimol/B1: 2.43356	Sterimol/B2: 4.47203	Sterimol/B3: 4.57949
Sterimol/B4: 6.20851	Sterimol/L: 14.2285

Surface and Volume Properties
Accessible surface: 514.053	Positive charged surface: 235.743	Negative charged surface: 278.31	Volume: 250
Hydrophobic surface: 238.751	Hydrophilic surface: 275.302

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00052445
APOLLO-ZINC02511822