MMsINC Database Search


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MMsINC code: MMs02389950

Type: Ionized
Formula: C₈H₁₈NO₅+

SMILES:

O1C(CO)C(O)C(O)C([NH+](C)C)C1O

InChI:

InChI=1/C8H17NO5/c1-9(2)5-7(12)6(11)4(3-10)14-8(5)13/h4-8,10-13H,3H2,1-2H3/p+1/t4-,5+,6+,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0023 kcal/mol

Physical Properties
Molecular Weight: 208.234 g/mol	logS: 1.17391	SlogP: -4.0692	Reactive groups: 0

Topological Properties
Globularity: 0.346751	Sterimol/B1: 2.45794	Sterimol/B2: 2.67078	Sterimol/B3: 4.6499
Sterimol/B4: 6.14957	Sterimol/L: 10.6654

Surface and Volume Properties
Accessible surface: 385.078	Positive charged surface: 334.89	Negative charged surface: 50.1876	Volume: 192.625
Hydrophobic surface: 194.781	Hydrophilic surface: 190.297

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

search links for this molecule:

Parent related molecule:

MMs02389949
NCID-ZINC04530785