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MMsINC code: MMs03404134

Type: Ionized
Formula: C₁₀H₂₄N₂O₆

SMILES:

OCC(NCC[NH2+]C(C[O-])(CO)CO)(CO)CO

InChI:

InChI=1/C10H23N2O6/c13-3-9(4-14,5-15)11-1-2-12-10(6-16,7-17)8-18/h11-17H,1-8H2/q-1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2357 kcal/mol

Physical Properties
Molecular Weight: 268.31 g/mol	logS: 2.04369	SlogP: -4.991	Reactive groups: 0

Topological Properties
Globularity: 0.116035	Sterimol/B1: 3.08622	Sterimol/B2: 4.08804	Sterimol/B3: 4.24774
Sterimol/B4: 4.34934	Sterimol/L: 14.6118

Surface and Volume Properties
Accessible surface: 498.828	Positive charged surface: 376.932	Negative charged surface: 121.896	Volume: 254.25
Hydrophobic surface: 231.425	Hydrophilic surface: 267.403

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

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

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Parent related molecule:

MMs03404133
PUBCHEM-ZINC05828711