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MMsINC code: MMs03270472

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)=42.5632 kcal/mol

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

Topological Properties
Globularity: 0.139575	Sterimol/B1: 2.90167	Sterimol/B2: 3.08166	Sterimol/B3: 3.8025
Sterimol/B4: 4.45494	Sterimol/L: 9.99234

Surface and Volume Properties
Accessible surface: 344.601	Positive charged surface: 271.935	Negative charged surface: 72.6658	Volume: 155.25
Hydrophobic surface: 115.361	Hydrophilic surface: 229.24

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

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Parent related molecule:

MMs03270471
PUBCHEM-ZINC05443821