MMsINC Database Search


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MMsINC code: MMs00065108

Type: Ionized
Formula: C₁₂H₁₁F₃NO₃-

SMILES:

FC(F)(F)c1cc(NC(=O)CCCC(=O)[O-])ccc1

InChI:

InChI=1/C12H12F3NO3/c13-12(14,15)8-3-1-4-9(7-8)16-10(17)5-2-6-11(18)19/h1,3-4,7H,2,5-6H2,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.991 kcal/mol

Physical Properties
Molecular Weight: 274.218 g/mol	logS: -2.86542	SlogP: 1.8756	Reactive groups: 0

Topological Properties
Globularity: 0.0164855	Sterimol/B1: 2.54465	Sterimol/B2: 2.58373	Sterimol/B3: 2.58392
Sterimol/B4: 6.01515	Sterimol/L: 15.9576

Surface and Volume Properties
Accessible surface: 476.633	Positive charged surface: 213.694	Negative charged surface: 262.939	Volume: 227.75
Hydrophobic surface: 234.786	Hydrophilic surface: 241.847

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

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:

MMs00065107
ASINEX-ZINC00051036