MMsINC Database Search


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MMsINC code: MMs02456909

Type: Ionized
Formula: C₈H₁₈NO₅+

SMILES:

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

InChI:

InChI=1/C8H17NO5/c1-12-6-4(3-10)14-8(11)5(9)7(6)13-2/h4-8,10-11H,3,9H2,1-2H3/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)=51.8455 kcal/mol

Physical Properties
Molecular Weight: 208.234 g/mol	logS: 0.69008	SlogP: -2.6636	Reactive groups: 0

Topological Properties
Globularity: 0.189582	Sterimol/B1: 2.50815	Sterimol/B2: 3.1434	Sterimol/B3: 3.30731
Sterimol/B4: 7.46442	Sterimol/L: 11.1507

Surface and Volume Properties
Accessible surface: 400.685	Positive charged surface: 346.843	Negative charged surface: 53.8427	Volume: 194.875
Hydrophobic surface: 246.407	Hydrophilic surface: 154.278

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02456908
NCID-ZINC05374120