MMsINC Database Search


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MMsINC code: MMs00454490

Type: Ionized
Formula: C₁₄H₁₁F₃NO₅-

SMILES:

FC(F)(F)C1=CC(=O)N(c2c1cc(OC)c(OC)c2)CC(=O)[O-]

InChI:

InChI=1/C14H12F3NO5/c1-22-10-3-7-8(14(15,16)17)4-12(19)18(6-13(20)21)9(7)5-11(10)23-2/h3-5H,6H2,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4244 kcal/mol

Physical Properties
Molecular Weight: 330.238 g/mol	logS: -3.55883	SlogP: 1.1659	Reactive groups: 0

Topological Properties
Globularity: 0.0617714	Sterimol/B1: 2.82307	Sterimol/B2: 3.69028	Sterimol/B3: 5.18198
Sterimol/B4: 7.34859	Sterimol/L: 12.1462

Surface and Volume Properties
Accessible surface: 491.651	Positive charged surface: 269.623	Negative charged surface: 222.028	Volume: 259.25
Hydrophobic surface: 273.985	Hydrophilic surface: 217.666

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00454489
AURORAFEINCHEMIE-ZINC02552097