MMsINC Database Search


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MMsINC code: MMs00482767

Type: Ionized
Formula: C₆H₁₁N₂O₃-

SMILES:

O=C(NC(C(=O)[O-])C)CNC

InChI:

InChI=1/C6H12N2O3/c1-4(6(10)11)8-5(9)3-7-2/h4,7H,3H2,1-2H3,(H,8,9)(H,10,11)/p-1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3863 kcal/mol

Physical Properties
Molecular Weight: 159.165 g/mol	logS: -0.11355	SlogP: -2.5396	Reactive groups: 0

Topological Properties
Globularity: 0.0701455	Sterimol/B1: 2.33743	Sterimol/B2: 2.54658	Sterimol/B3: 3.52948
Sterimol/B4: 5.15653	Sterimol/L: 12.2609

Surface and Volume Properties
Accessible surface: 357.216	Positive charged surface: 240.652	Negative charged surface: 116.565	Volume: 151.125
Hydrophobic surface: 188.543	Hydrophilic surface: 168.673

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00482766
BACHEM-ZINC02169803