MMsINC Database Search


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MMsINC code: MMs02122557

Type: Ionized
Formula: C₁₁H₁₃F₃NO₂-

SMILES:

FC(F)(F)C([O-])C[NH2+]C(C[O-])c1ccccc1

InChI:

InChI=1/C11H12F3NO2/c12-11(13,14)10(17)6-15-9(7-16)8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2/q-2/p+1/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5301 kcal/mol

Physical Properties
Molecular Weight: 248.224 g/mol	logS: -1.92194	SlogP: 1.5984	Reactive groups: 0

Topological Properties
Globularity: 0.0948871	Sterimol/B1: 3.07267	Sterimol/B2: 3.10892	Sterimol/B3: 3.34069
Sterimol/B4: 6.27579	Sterimol/L: 12.8621

Surface and Volume Properties
Accessible surface: 435.271	Positive charged surface: 186.001	Negative charged surface: 249.27	Volume: 212.25
Hydrophobic surface: 255.674	Hydrophilic surface: 179.597

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 1
Chiral centers: 2

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:

MMs02122556
KEYORGANICS-ZINC04092341