MMsINC Database Search


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MMsINC code: MMs00482957

Type: Ionized
Formula: C₆H₁₃N₂O₃+

SMILES:

O(C(=O)CCC([NH3+])C(=O)N)C

InChI:

InChI=1/C6H12N2O3/c1-11-5(9)3-2-4(7)6(8)10/h4H,2-3,7H2,1H3,(H2,8,10)/p+1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.6001 kcal/mol

Physical Properties
Molecular Weight: 161.181 g/mol	logS: -0.02793	SlogP: -1.9646	Reactive groups: 1

Topological Properties
Globularity: 0.059058	Sterimol/B1: 2.75263	Sterimol/B2: 2.94178	Sterimol/B3: 3.5185
Sterimol/B4: 3.89388	Sterimol/L: 12.32

Surface and Volume Properties
Accessible surface: 364.923	Positive charged surface: 288.629	Negative charged surface: 76.2938	Volume: 156.25
Hydrophobic surface: 161.025	Hydrophilic surface: 203.898

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

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Parent related molecule:

MMs00482956
BACHEM-ZINC02389671