MMsINC Database Search


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

MMsINC code: MMs02242969

Type: Ionized
Formula: C₆H₁₁FNO₂-

SMILES:

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

InChI:

InChI=1/C6H12FNO2/c1-3-6(2,7)4(8)5(9)10/h4H,3,8H2,1-2H3,(H,9,10)/p-1/t4-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4041 kcal/mol

Physical Properties
Molecular Weight: 148.157 g/mol	logS: -0.71807	SlogP: -0.3783	Reactive groups: 1

Topological Properties
Globularity: 0.153386	Sterimol/B1: 2.86019	Sterimol/B2: 3.17123	Sterimol/B3: 3.32251
Sterimol/B4: 4.12071	Sterimol/L: 10.036

Surface and Volume Properties
Accessible surface: 313.751	Positive charged surface: 184.286	Negative charged surface: 129.465	Volume: 138.125
Hydrophobic surface: 141.771	Hydrophilic surface: 171.98

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs02242968
NCID-ZINC01587036