MMsINC Database Search


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MMsINC code: MMs00025326

Type: Neutral
Formula: C₁₁H₂₆N₂O₆

SMILES:

OCC(N(CCCN(C(CO)CO)CO)CO)CO

InChI:

InChI=1/C11H26N2O6/c14-4-10(5-15)12(8-18)2-1-3-13(9-19)11(6-16)7-17/h10-11,14-19H,1-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.763 kcal/mol

Physical Properties
Molecular Weight: 282.337 g/mol	logS: 2.21615	SlogP: -3.4135	Reactive groups: 0

Topological Properties
Globularity: 0.131547	Sterimol/B1: 3.69743	Sterimol/B2: 3.75357	Sterimol/B3: 4.35688
Sterimol/B4: 4.37365	Sterimol/L: 14.5345

Surface and Volume Properties
Accessible surface: 531.365	Positive charged surface: 476.602	Negative charged surface: 54.7632	Volume: 268.375
Hydrophobic surface: 274.167	Hydrophilic surface: 257.198

Pharmacophoric Properties
Hydrogen bond donors: 6	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: no related molecules available.