MMsINC Database Search


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MMsINC code: MMs02229105

Type: Ionized
Formula: C₁₁H₈F₄NO₃-

SMILES:

Fc1ccccc1CC(NC(=O)C(F)(F)F)C(=O)[O-]

InChI:

InChI=1/C11H9F4NO3/c12-7-4-2-1-3-6(7)5-8(9(17)18)16-10(19)11(13,14)15/h1-4,8H,5H2,(H,16,19)(H,17,18)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9924 kcal/mol

Physical Properties
Molecular Weight: 278.181 g/mol	logS: -3.22674	SlogP: 0.58507	Reactive groups: 0

Topological Properties
Globularity: 0.21851	Sterimol/B1: 2.56172	Sterimol/B2: 4.15822	Sterimol/B3: 4.51192
Sterimol/B4: 5.92856	Sterimol/L: 11.1301

Surface and Volume Properties
Accessible surface: 423.713	Positive charged surface: 154.393	Negative charged surface: 269.319	Volume: 212.5
Hydrophobic surface: 209.253	Hydrophilic surface: 214.46

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:

MMs02229104
NCID-ZINC01568165