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MMsINC code: MMs02812861

Type: Ionized
Formula: C₁₀H₁₇N₂O₆-

SMILES:

O=C([O-])C([NH2+]C(CCC(=O)[O-])C(=O)[O-])CCC[NH3+]

InChI:

InChI=1/C10H18N2O6/c11-5-1-2-6(9(15)16)12-7(10(17)18)3-4-8(13)14/h6-7,12H,1-5,11H2,(H,13,14)(H,15,16)(H,17,18)/p-1/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5215 kcal/mol

Physical Properties
Molecular Weight: 261.254 g/mol	logS: -0.25616	SlogP: -6.661	Reactive groups: 0

Topological Properties
Globularity: 0.187493	Sterimol/B1: 3.82539	Sterimol/B2: 4.37784	Sterimol/B3: 4.91411
Sterimol/B4: 6.08677	Sterimol/L: 12.3781

Surface and Volume Properties
Accessible surface: 454.407	Positive charged surface: 266.834	Negative charged surface: 187.573	Volume: 229.25
Hydrophobic surface: 152.143	Hydrophilic surface: 302.264

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 6	Basic groups: 2
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:

MMs02812860
PUBCHEM-ZINC01529264