MMsINC Database Search


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

MMsINC code: MMs02388931

Type: Ionized
Formula: C₁₁H₂₆N₂O₆

SMILES:

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

InChI:

InChI=1/C11H24N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-15,17-18H,1-9H2/q-2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5006 kcal/mol

Physical Properties
Molecular Weight: 282.337 g/mol	logS: 1.79479	SlogP: -5.1889	Reactive groups: 0

Topological Properties
Globularity: 0.0932393	Sterimol/B1: 2.89235	Sterimol/B2: 4.18342	Sterimol/B3: 4.18864
Sterimol/B4: 4.24708	Sterimol/L: 15.9755

Surface and Volume Properties
Accessible surface: 523.222	Positive charged surface: 380.702	Negative charged surface: 142.519	Volume: 270.125
Hydrophobic surface: 250.116	Hydrophilic surface: 273.106

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

search links for this molecule:

Parent related molecule:

MMs02388930
NCID-ZINC04521259