MMsINC Database Search


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MMsINC code: MMs02229107

Type: Ionized
Formula: C₁₁H₈F₄NO₃-

SMILES:

Fc1cc(ccc1)CC(NC(=O)C(F)(F)F)C(=O)[O-]

InChI:

InChI=1/C11H9F4NO3/c12-7-3-1-2-6(4-7)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)=70.1937 kcal/mol

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

Topological Properties
Globularity: 0.208871	Sterimol/B1: 2.51736	Sterimol/B2: 4.49135	Sterimol/B3: 4.6633
Sterimol/B4: 5.52663	Sterimol/L: 11.0831

Surface and Volume Properties
Accessible surface: 428.867	Positive charged surface: 152.374	Negative charged surface: 276.493	Volume: 212.125
Hydrophobic surface: 211.376	Hydrophilic surface: 217.491

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:

MMs02229106
NCID-ZINC01568166