MMsINC Database Search


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

MMsINC code: MMs00012265

Type: Neutral
Formula: C₆H₁₁NO₄

SMILES:

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

InChI:

InChI=1/C6H11NO4/c1-11-5(8)3-2-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8979 kcal/mol

Physical Properties
Molecular Weight: 161.157 g/mol	logS: 0.2304	SlogP: -0.6485	Reactive groups: 1

Topological Properties
Globularity: 0.0695506	Sterimol/B1: 2.76525	Sterimol/B2: 3.13547	Sterimol/B3: 3.15582
Sterimol/B4: 3.98246	Sterimol/L: 12.0785

Surface and Volume Properties
Accessible surface: 353.212	Positive charged surface: 252.162	Negative charged surface: 101.051	Volume: 145.875
Hydrophobic surface: 165.455	Hydrophilic surface: 187.757

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.