MMsINC Database Search


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MMsINC code: MMs02270078

Type: Ionized
Formula: C₁₃H₉F₃NO₃-

SMILES:

FC(F)(F)C(NC(=O)c1ccccc1)(C=C=C)C(=O)[O-]

InChI:

InChI=1/C13H10F3NO3/c1-2-8-12(11(19)20,13(14,15)16)17-10(18)9-6-4-3-5-7-9/h3-8H,1H2,(H,17,18)(H,19,20)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4011 kcal/mol

Physical Properties
Molecular Weight: 284.213 g/mol	logS: -3.56692	SlogP: 1.2284	Reactive groups: 1

Topological Properties
Globularity: 0.15288	Sterimol/B1: 2.48604	Sterimol/B2: 2.52855	Sterimol/B3: 4.98176
Sterimol/B4: 7.04329	Sterimol/L: 12.5496

Surface and Volume Properties
Accessible surface: 464.507	Positive charged surface: 177.501	Negative charged surface: 287.005	Volume: 233.875
Hydrophobic surface: 254.156	Hydrophilic surface: 210.351

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02270077
NCID-ZINC01622273