MMsINC Database Search


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

ALFAAESAR-ZINC01585303

MMsINC code: MMs00021387

Type: Ionized
Formula: C₅H₉FNO₂-

SMILES:

FC(C(N)C(=O)[O-])(C)C

InChI:

InChI=1/C5H10FNO2/c1-5(2,6)3(7)4(8)9/h3H,7H2,1-2H3,(H,8,9)/p-1/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2621 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 134.13 g/mol	logS: -0.5163	SlogP: -0.7684	Reactive groups: 1

Topological Properties
Globularity: 0.387772	Sterimol/B1: 2.26694	Sterimol/B2: 2.62482	Sterimol/B3: 4.11154
Sterimol/B4: 4.61456	Sterimol/L: 8.4334

Surface and Volume Properties
Accessible surface: 291.7	Positive charged surface: 159.923	Negative charged surface: 131.777	Volume: 121.625
Hydrophobic surface: 109.982	Hydrophilic surface: 181.718

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

MMs00021386
ALFAAESAR-ZINC01585303