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MMsINC code: MMs03175964

Type: Neutral
Formula: C₁₀H₁₉NO₉

SMILES:

OC(C(O)C(O)CO)C(O)CN(CC(O)=O)CC(O)=O

InChI:

InChI=1/C10H19NO9/c12-4-6(14)10(20)9(19)5(13)1-11(2-7(15)16)3-8(17)18/h5-6,9-10,12-14,19-20H,1-4H2,(H,15,16)(H,17,18)/t5-,6-,9+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.913 kcal/mol

Physical Properties
Molecular Weight: 297.26 g/mol	logS: 1.53259	SlogP: -4.1065	Reactive groups: 0

Topological Properties
Globularity: 0.0712997	Sterimol/B1: 2.56282	Sterimol/B2: 3.29007	Sterimol/B3: 3.77558
Sterimol/B4: 5.41876	Sterimol/L: 16.149

Surface and Volume Properties
Accessible surface: 496.259	Positive charged surface: 339.336	Negative charged surface: 156.923	Volume: 246.875
Hydrophobic surface: 156.363	Hydrophilic surface: 339.896

Pharmacophoric Properties
Hydrogen bond donors: 9	Hydrogen bond acceptors: 10	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs03175965
PUBCHEM-ZINC04825397