MMsINC Database Search


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

MMsINC code: MMs03201539

Type: Ionized
Formula: C₁₀H₁₈N₃O₅-

SMILES:

O=C(NCC(=O)[O-])CNC(CCCC[NH3+])C(=O)[O-]

InChI:

InChI=1/C10H19N3O5/c11-4-2-1-3-7(10(17)18)12-5-8(14)13-6-9(15)16/h7,12H,1-6,11H2,(H,13,14)(H,15,16)(H,17,18)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8153 kcal/mol

Physical Properties
Molecular Weight: 260.27 g/mol	logS: -0.31491	SlogP: -5.0272	Reactive groups: 0

Topological Properties
Globularity: 0.0530237	Sterimol/B1: 3.25356	Sterimol/B2: 3.93406	Sterimol/B3: 4.27856
Sterimol/B4: 5.72675	Sterimol/L: 16.4462

Surface and Volume Properties
Accessible surface: 518.878	Positive charged surface: 343.174	Negative charged surface: 175.704	Volume: 237.375
Hydrophobic surface: 207.367	Hydrophilic surface: 311.511

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs03201538
PUBCHEM-ZINC05113185