MMsINC Database Search


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

MMsINC code: MMs00483291

Type: Ionized
Formula: C₁₀H₁₇N₂O₅-

SMILES:

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

InChI:

InChI=1/C10H18N2O5/c1-10(2,3)17-9(16)12-6(8(11)15)4-5-7(13)14/h6H,4-5H2,1-3H3,(H2,11,15)(H,12,16)(H,13,14)/p-1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.81757 kcal/mol

Physical Properties
Molecular Weight: 245.255 g/mol	logS: -1.4401	SlogP: -1.1049	Reactive groups: 0

Topological Properties
Globularity: 0.104155	Sterimol/B1: 2.33786	Sterimol/B2: 4.46231	Sterimol/B3: 4.84029
Sterimol/B4: 6.14015	Sterimol/L: 13.1059

Surface and Volume Properties
Accessible surface: 481.13	Positive charged surface: 300.19	Negative charged surface: 180.94	Volume: 229.125
Hydrophobic surface: 202.981	Hydrophilic surface: 278.149

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:

MMs00483290
BACHEM-ZINC02516275