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PUBCHEM-ZINC05502227

MMsINC code: MMs03289358

Type: Neutral
Formula: C₆H₁₃NO₄

SMILES:

OC1C(O)C(NC1CO)CO

InChI:

InChI=1/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4+,5-,6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9632 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 163.173 g/mol	logS: 1.30384	SlogP: -2.9668	Reactive groups: 0

Topological Properties
Globularity: 0.135074	Sterimol/B1: 2.52974	Sterimol/B2: 2.98985	Sterimol/B3: 3.24807
Sterimol/B4: 5.18962	Sterimol/L: 9.82549

Surface and Volume Properties
Accessible surface: 347.458	Positive charged surface: 274.783	Negative charged surface: 72.6754	Volume: 146.875
Hydrophobic surface: 147.377	Hydrophilic surface: 200.081

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03289359
PUBCHEM-ZINC05502227