MMsINC Database Search


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

MMsINC code: MMs03917709

Type: Neutral
Formula: C₁₃H₁₉NO₅

SMILES:

O1C(CO)C(O)C(O)C(N)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/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)=99.4537 kcal/mol

Physical Properties
Molecular Weight: 269.297 g/mol	logS: -0.75703	SlogP: -0.7641	Reactive groups: 0

Topological Properties
Globularity: 0.103927	Sterimol/B1: 2.98411	Sterimol/B2: 3.98235	Sterimol/B3: 4.49612
Sterimol/B4: 5.40851	Sterimol/L: 14.0297

Surface and Volume Properties
Accessible surface: 503.285	Positive charged surface: 361.1	Negative charged surface: 142.185	Volume: 252.5
Hydrophobic surface: 325.832	Hydrophilic surface: 177.453

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs03917710
SIAL-ZINC04531110