MMsINC Database Search


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MMsINC code: MMs01289731

Type: Ionized
Formula: C₁₁H₉F₅NO₃-

SMILES:

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

InChI:

InChI=1/C11H10F5NO3/c12-10(13,11(14,15)16)9(20,7(17)8(18)19)6-4-2-1-3-5-6/h1-5,7,20H,17H2,(H,18,19)/p-1/t7-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8604 kcal/mol

Physical Properties
Molecular Weight: 298.187 g/mol	logS: -2.88988	SlogP: 1.3003	Reactive groups: 0

Topological Properties
Globularity: 0.321611	Sterimol/B1: 3.46655	Sterimol/B2: 3.55516	Sterimol/B3: 3.78425
Sterimol/B4: 5.5542	Sterimol/L: 11.2195

Surface and Volume Properties
Accessible surface: 415.333	Positive charged surface: 163.285	Negative charged surface: 252.049	Volume: 216.125
Hydrophobic surface: 170.193	Hydrophilic surface: 245.14

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

MMs01289730
ENAMINE-ZINC03074419