MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03917712

Type: Ionized
Formula: C₁₃H₂₀NO₅+

SMILES:

O1C(CO)C(O)C(O)C([NH3+])C1OCc1ccccc1

InChI:

InChI=1/C13H19NO5/c14-10-12(17)11(16)9(6-15)19-13(10)18-7-8-4-2-1-3-5-8/h1-5,9-13,15-17H,6-7,14H2/p+1/t9-,10+,11+,12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4163 kcal/mol

Physical Properties
Molecular Weight: 270.305 g/mol	logS: -0.73264	SlogP: -1.4809	Reactive groups: 0

Topological Properties
Globularity: 0.161398	Sterimol/B1: 3.32339	Sterimol/B2: 4.20709	Sterimol/B3: 4.56864
Sterimol/B4: 4.9679	Sterimol/L: 13.3573

Surface and Volume Properties
Accessible surface: 488.745	Positive charged surface: 351.178	Negative charged surface: 137.567	Volume: 255.75
Hydrophobic surface: 314.432	Hydrophilic surface: 174.313

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:

MMs03917711
SIAL-ZINC04531111