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MMsINC code: MMs01771384

Type: Ionized
Formula: C₆H₁₄NO₅+

SMILES:

O1C(CO)C(O)C(O)C([NH3+])C1O

InChI:

InChI=1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4-,5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1009 kcal/mol

Physical Properties
Molecular Weight: 180.18 g/mol	logS: 1.38044	SlogP: -3.9718	Reactive groups: 0

Topological Properties
Globularity: 0.116577	Sterimol/B1: 2.75682	Sterimol/B2: 3.05003	Sterimol/B3: 4.29407
Sterimol/B4: 4.63281	Sterimol/L: 9.97311

Surface and Volume Properties
Accessible surface: 348.33	Positive charged surface: 269.089	Negative charged surface: 79.2407	Volume: 156.75
Hydrophobic surface: 112.37	Hydrophilic surface: 235.96

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01771383
IBS-ZINC01532615