MMsINC Database Search


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

MMsINC code: MMs00022824

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)=23.9694 kcal/mol

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

Topological Properties
Globularity: 0.133457	Sterimol/B1: 2.57285	Sterimol/B2: 3.22005	Sterimol/B3: 3.42883
Sterimol/B4: 3.94457	Sterimol/L: 10.5647

Surface and Volume Properties
Accessible surface: 312.413	Positive charged surface: 151.538	Negative charged surface: 160.875	Volume: 127.125
Hydrophobic surface: 54.3545	Hydrophilic surface: 258.0585

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:

MMs00022823
ALFAAESAR-ZINC02169442