MMsINC Database Search


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

MMsINC code: MMs00022823

Type: Neutral
Formula: C₅H₈FNO₄

SMILES:

FC(CC(N)C(O)=O)C(O)=O

InChI:

InChI=1/C5H8FNO4/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)/t2-,3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5487 kcal/mol

Physical Properties
Molecular Weight: 165.12 g/mol	logS: 0.20096	SlogP: -0.369	Reactive groups: 0

Topological Properties
Globularity: 0.118523	Sterimol/B1: 2.76603	Sterimol/B2: 2.96089	Sterimol/B3: 3.55817
Sterimol/B4: 4.13332	Sterimol/L: 10.645

Surface and Volume Properties
Accessible surface: 328.43	Positive charged surface: 188.35	Negative charged surface: 140.08	Volume: 131.5
Hydrophobic surface: 53.3579	Hydrophilic surface: 275.0721

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00022824
ALFAAESAR-ZINC02169442