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MMsINC code: MMs02455487

Type: Ionized
Formula: C₇H₁₆NO₅+

SMILES:

O1C(CO)C(O)C(OC)C([NH3+])C1O

InChI:

InChI=1/C7H15NO5/c1-12-6-4(8)7(11)13-3(2-9)5(6)10/h3-7,9-11H,2,8H2,1H3/p+1/t3-,4+,5+,6+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2464 kcal/mol

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

Topological Properties
Globularity: 0.387631	Sterimol/B1: 2.21248	Sterimol/B2: 2.68462	Sterimol/B3: 4.48396
Sterimol/B4: 5.84475	Sterimol/L: 10.264

Surface and Volume Properties
Accessible surface: 374.865	Positive charged surface: 319.375	Negative charged surface: 55.4896	Volume: 172.75
Hydrophobic surface: 193.712	Hydrophilic surface: 181.153

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:

MMs02455486
NCID-ZINC05369397