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MMsINC code: MMs03495853

Type: Ionized
Formula: C₁₁H₂₂N₄O₆+2

SMILES:

OC(=O)C[NH+](C(C[NH+](CC(=O)N)CC(O)=O)C)CC(=O)N

InChI:

InChI=1/C11H20N4O6/c1-7(15(4-9(13)17)6-11(20)21)2-14(3-8(12)16)5-10(18)19/h7H,2-6H2,1H3,(H2,12,16)(H2,13,17)(H,18,19)(H,20,21)/p+2/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8378 kcal/mol

Physical Properties
Molecular Weight: 306.319 g/mol	logS: -0.21355	SlogP: -5.7155	Reactive groups: 0

Topological Properties
Globularity: 0.309026	Sterimol/B1: 2.71306	Sterimol/B2: 3.23983	Sterimol/B3: 5.50336
Sterimol/B4: 6.60627	Sterimol/L: 12.5701

Surface and Volume Properties
Accessible surface: 509.165	Positive charged surface: 361.956	Negative charged surface: 147.209	Volume: 276.25
Hydrophobic surface: 132.098	Hydrophilic surface: 377.067

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 2
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs03495852
PUBCHEM-ZINC06020711