MMsINC Database Search


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MMsINC code: MMs02904018

Type: Ionized
Formula: C₁₃H₁₃F₃NO₄-

SMILES:

FC(F)(F)C(=O)NC(CC(=O)[O-])c1ccc(OCC)cc1

InChI:

InChI=1/C13H14F3NO4/c1-2-21-9-5-3-8(4-6-9)10(7-11(18)19)17-12(20)13(14,15)16/h3-6,10H,2,7H2,1H3,(H,17,20)(H,18,19)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4179 kcal/mol

Physical Properties
Molecular Weight: 304.244 g/mol	logS: -3.1298	SlogP: 1.4603	Reactive groups: 0

Topological Properties
Globularity: 0.0894733	Sterimol/B1: 2.88078	Sterimol/B2: 3.81715	Sterimol/B3: 4.04931
Sterimol/B4: 6.32341	Sterimol/L: 15.1929

Surface and Volume Properties
Accessible surface: 515.722	Positive charged surface: 233.578	Negative charged surface: 282.144	Volume: 252.125
Hydrophobic surface: 251.202	Hydrophilic surface: 264.52

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02904017
PUBCHEM-ZINC02581468