MMsINC Database Search


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

MMsINC code: MMs02861444

Type: Neutral
Formula: C₅H₁₁NO₃

SMILES:

O(CCC(N)C(O)=O)C

InChI:

InChI=1/C5H11NO3/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8868 kcal/mol

Physical Properties
Molecular Weight: 133.147 g/mol	logS: 0.37785	SlogP: -0.5652	Reactive groups: 0

Topological Properties
Globularity: 0.0825984	Sterimol/B1: 2.84206	Sterimol/B2: 3.01044	Sterimol/B3: 3.06094
Sterimol/B4: 3.91658	Sterimol/L: 10.9988

Surface and Volume Properties
Accessible surface: 326.891	Positive charged surface: 255.603	Negative charged surface: 71.2882	Volume: 129.25
Hydrophobic surface: 172.532	Hydrophilic surface: 154.359

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.