MMsINC Database Search


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

MMsINC code: MMs00484462

Type: Ionized
Formula: C₈H₁₃N₂O₄-

SMILES:

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

InChI:

InChI=1/C8H14N2O4/c1-4(9-6(3)11)7(12)10-5(2)8(13)14/h4-5H,1-3H3,(H,9,11)(H,10,12)(H,13,14)/p-1/t4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7 kcal/mol

Physical Properties
Molecular Weight: 201.202 g/mol	logS: -0.85375	SlogP: -2.2344	Reactive groups: 0

Topological Properties
Globularity: 0.0648875	Sterimol/B1: 2.09152	Sterimol/B2: 2.57622	Sterimol/B3: 3.52908
Sterimol/B4: 5.75739	Sterimol/L: 13.5574

Surface and Volume Properties
Accessible surface: 418.736	Positive charged surface: 239.573	Negative charged surface: 179.163	Volume: 185.625
Hydrophobic surface: 212.082	Hydrophilic surface: 206.654

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

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:

MMs00484461
BACHEM-ZINC02572098