MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00059035

Type: Ionized
Formula: C₅H₆F₂NO₄-

SMILES:

FC(F)(CC([NH3+])C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C5H7F2NO4/c6-5(7,4(11)12)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)(H,11,12)/p-1/t2-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9087 kcal/mol

Physical Properties
Molecular Weight: 182.102 g/mol	logS: -0.6752	SlogP: -3.458	Reactive groups: 0

Topological Properties
Globularity: 0.141848	Sterimol/B1: 2.66313	Sterimol/B2: 3.06084	Sterimol/B3: 3.25793
Sterimol/B4: 3.94445	Sterimol/L: 10.3219

Surface and Volume Properties
Accessible surface: 314.357	Positive charged surface: 133.261	Negative charged surface: 181.096	Volume: 128.625
Hydrophobic surface: 45.287	Hydrophilic surface: 269.07

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
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:

MMs00059034
APOLLO-ZINC04329301