MMsINC Database Search


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MMsINC code: MMs00022826

Type: Ionized
Formula: C₅H₇FNO₄-

SMILES:

FC(CC([NH3+])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)/p-1/t2-,3+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9746 kcal/mol

Physical Properties
Molecular Weight: 164.112 g/mol	logS: -0.29555	SlogP: -3.7552	Reactive groups: 0

Topological Properties
Globularity: 0.142276	Sterimol/B1: 2.74045	Sterimol/B2: 3.04556	Sterimol/B3: 3.23459
Sterimol/B4: 3.94793	Sterimol/L: 10.3045

Surface and Volume Properties
Accessible surface: 307.833	Positive charged surface: 152.888	Negative charged surface: 154.945	Volume: 124.875
Hydrophobic surface: 65.1593	Hydrophilic surface: 242.6737

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

Parent related molecule:

MMs00022825
ALFAAESAR-ZINC02169443