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MMsINC code: MMs02472818

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)=55.31 kcal/mol

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

Topological Properties
Globularity: 0.175849	Sterimol/B1: 2.0798	Sterimol/B2: 2.84953	Sterimol/B3: 3.26166
Sterimol/B4: 7.76199	Sterimol/L: 9.70373

Surface and Volume Properties
Accessible surface: 372.569	Positive charged surface: 306.521	Negative charged surface: 66.0473	Volume: 176.375
Hydrophobic surface: 193.702	Hydrophilic surface: 178.867

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:

MMs02472817
NCID-ZINC05542850