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MMsINC code: MMs02472812

Type: Ionized
Formula: C₇H₁₆NO₅+

SMILES:

O1C(CO)C(O)C(O)C([NH3+])C1OC

InChI:

InChI=1/C7H15NO5/c1-12-7-4(8)6(11)5(10)3(2-9)13-7/h3-7,9-11H,2,8H2,1H3/p+1/t3-,4+,5+,6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2529 kcal/mol

Physical Properties
Molecular Weight: 194.207 g/mol	logS: 1.03526	SlogP: -3.3177	Reactive groups: 0

Topological Properties
Globularity: 0.248508	Sterimol/B1: 3.14726	Sterimol/B2: 3.40252	Sterimol/B3: 3.61177
Sterimol/B4: 5.66671	Sterimol/L: 10.2367

Surface and Volume Properties
Accessible surface: 374.503	Positive charged surface: 323.22	Negative charged surface: 51.2834	Volume: 173.375
Hydrophobic surface: 204.766	Hydrophilic surface: 169.737

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02472811
NCID-ZINC05542845