MMsINC Database Search


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

MMsINC code: MMs00059071

Type: Neutral
Formula: C₆H₁₃FN₂O₂

SMILES:

FC(CCC(N)C(O)=O)CN

InChI:

InChI=1/C6H13FN2O2/c7-4(3-8)1-2-5(9)6(10)11/h4-5H,1-3,8-9H2,(H,10,11)/t4-,5+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7356 kcal/mol

Physical Properties
Molecular Weight: 164.18 g/mol	logS: 0.30367	SlogP: -0.1048	Reactive groups: 0

Topological Properties
Globularity: 0.0817515	Sterimol/B1: 2.5703	Sterimol/B2: 3.17892	Sterimol/B3: 3.54092
Sterimol/B4: 3.5622	Sterimol/L: 12.1434

Surface and Volume Properties
Accessible surface: 358.592	Positive charged surface: 248.538	Negative charged surface: 110.054	Volume: 152.375
Hydrophobic surface: 120.058	Hydrophilic surface: 238.534

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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: no related molecules available.