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MMsINC code: MMs02447720

Type: Ionized
Formula: C₁₀H₂₃NO₈

SMILES:

OC(C(O)C(O)CO)C(O)C[NH2+]C(C[O-])(CO)CO

InChI:

InChI=1/C10H22NO8/c12-2-7(17)9(19)8(18)6(16)1-11-10(3-13,4-14)5-15/h6-9,11-14,16-19H,1-5H2/q-1/p+1/t6-,7+,8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8848 kcal/mol

Physical Properties
Molecular Weight: 285.293 g/mol	logS: 2.21571	SlogP: -5.8604	Reactive groups: 0

Topological Properties
Globularity: 0.0716949	Sterimol/B1: 3.21657	Sterimol/B2: 3.51557	Sterimol/B3: 3.95524
Sterimol/B4: 4.35222	Sterimol/L: 16.2414

Surface and Volume Properties
Accessible surface: 496.058	Positive charged surface: 360.221	Negative charged surface: 135.837	Volume: 251.75
Hydrophobic surface: 204.607	Hydrophilic surface: 291.451

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	Acid groups: 1	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02447719
NCID-ZINC05201842