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MMsINC code: MMs02257790

Type: Ionized
Formula: C₆H₁₃N₂O₃+

SMILES:

O(C(=O)CNC(=O)C([NH3+])C)C

InChI:

InChI=1/C6H12N2O3/c1-4(7)6(10)8-3-5(9)11-2/h4H,3,7H2,1-2H3,(H,8,10)/p+1/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1998 kcal/mol

Physical Properties
Molecular Weight: 161.181 g/mol	logS: -0.16546	SlogP: -2.094	Reactive groups: 1

Topological Properties
Globularity: 0.047807	Sterimol/B1: 2.14578	Sterimol/B2: 2.55212	Sterimol/B3: 3.37094
Sterimol/B4: 4.93164	Sterimol/L: 12.9499

Surface and Volume Properties
Accessible surface: 377.778	Positive charged surface: 295.935	Negative charged surface: 81.843	Volume: 157.125
Hydrophobic surface: 197.949	Hydrophilic surface: 179.829

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs02257789
NCID-ZINC01605589