MMsINC Database Search


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MMsINC code: MMs02388930

Type: Neutral
Formula: C₁₁H₂₆N₂O₆

SMILES:

OCC(NCCCNC(CO)(CO)CO)(CO)CO

InChI:

InChI=1/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8553 kcal/mol

Physical Properties
Molecular Weight: 282.337 g/mol	logS: 1.88905	SlogP: -4.0129	Reactive groups: 0

Topological Properties
Globularity: 0.0723029	Sterimol/B1: 2.1792	Sterimol/B2: 3.93329	Sterimol/B3: 4.58124
Sterimol/B4: 4.58193	Sterimol/L: 16.4166

Surface and Volume Properties
Accessible surface: 543.497	Positive charged surface: 465.586	Negative charged surface: 77.911	Volume: 270
Hydrophobic surface: 252.242	Hydrophilic surface: 291.255

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02388931
NCID-ZINC04521259