MMsINC Database Search


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MMsINC code: MMs01076966

Type: Ionized
Formula: C₁₈H₁₄F₃N₂O₄-

SMILES:

FC(F)(F)c1ccccc1NC(=O)c1ccccc1NC(=O)CCC(=O)[O-]

InChI:

InChI=1/C18H15F3N2O4/c19-18(20,21)12-6-2-4-8-14(12)23-17(27)11-5-1-3-7-13(11)22-15(24)9-10-16(25)26/h1-8H,9-10H2,(H,22,24)(H,23,27)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4705 kcal/mol

Physical Properties
Molecular Weight: 379.314 g/mol	logS: -4.63364	SlogP: 2.7378	Reactive groups: 0

Topological Properties
Globularity: 0.047179	Sterimol/B1: 2.39647	Sterimol/B2: 2.4581	Sterimol/B3: 4.57118
Sterimol/B4: 9.70215	Sterimol/L: 16.1888

Surface and Volume Properties
Accessible surface: 598.493	Positive charged surface: 273.454	Negative charged surface: 325.039	Volume: 316.875
Hydrophobic surface: 356.549	Hydrophilic surface: 241.944

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01076965
CHEMSTAR-ZINC00991839