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MMsINC code: MMs02393785

Type: Ionized
Formula: C₆H₁₆NO₅+

SMILES:

OC(C([NH3+])CO)C(O)C(O)CO

InChI:

InChI=1/C6H15NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h3-6,8-12H,1-2,7H2/p+1/t3-,4-,5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1722 kcal/mol

Physical Properties
Molecular Weight: 182.196 g/mol	logS: 1.75519	SlogP: -4.3358	Reactive groups: 0

Topological Properties
Globularity: 0.0786552	Sterimol/B1: 2.6796	Sterimol/B2: 2.77424	Sterimol/B3: 3.04187
Sterimol/B4: 4.11271	Sterimol/L: 12.8145

Surface and Volume Properties
Accessible surface: 367.636	Positive charged surface: 299.046	Negative charged surface: 68.5903	Volume: 163
Hydrophobic surface: 135.665	Hydrophilic surface: 231.971

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

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Parent related molecule:

MMs02393784
NCID-ZINC04692163