MMsINC Database Search


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

MMsINC code: MMs02450857

Type: Neutral
Formula: C₁₅H₁₉NO₇

SMILES:

O1CCOCCOCCOCCOC(=O)c2nc(ccc2)C1=O

InChI:

InChI=1/C15H19NO7/c17-14-12-2-1-3-13(16-12)15(18)23-11-9-21-7-5-19-4-6-20-8-10-22-14/h1-3H,4-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.937 kcal/mol

Physical Properties
Molecular Weight: 325.317 g/mol	logS: -1.7728	SlogP: 0.4586	Reactive groups: 0

Topological Properties
Globularity: 0.043277	Sterimol/B1: 2.95337	Sterimol/B2: 3.03953	Sterimol/B3: 5.69397
Sterimol/B4: 6.29208	Sterimol/L: 14.2376

Surface and Volume Properties
Accessible surface: 554.588	Positive charged surface: 430.961	Negative charged surface: 123.626	Volume: 295.625
Hydrophobic surface: 442.152	Hydrophilic surface: 112.436

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

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: no related molecules available.