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MMsINC code: MMs03850408

Type: Neutral
Formula: C₆H₁₃NO₅

SMILES:

O1C(CO)C(N)C(O)C(O)C1O

InChI:

InChI=1/C6H13NO5/c7-3-2(1-8)12-6(11)5(10)4(3)9/h2-6,8-11H,1,7H2/t2-,3+,4+,5+,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2001 kcal/mol

Physical Properties
Molecular Weight: 179.172 g/mol	logS: 1.35605	SlogP: -3.255	Reactive groups: 0

Topological Properties
Globularity: 0.259367	Sterimol/B1: 3.1427	Sterimol/B2: 3.40196	Sterimol/B3: 3.46322
Sterimol/B4: 5.06756	Sterimol/L: 9.89489

Surface and Volume Properties
Accessible surface: 347.847	Positive charged surface: 273.752	Negative charged surface: 74.0945	Volume: 152.25
Hydrophobic surface: 119.55	Hydrophilic surface: 228.297

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs03850409
PUBCHEM-ZINC06753358