MMsINC Database Search


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

MMsINC code: MMs00910076

Type: Neutral
Formula: C₁₅H₂₅NO₄

SMILES:

O(CCN(Cc1ccccc1)CCOCCO)CCO

InChI:

InChI=1/C15H25NO4/c17-8-12-19-10-6-16(7-11-20-13-9-18)14-15-4-2-1-3-5-15/h1-5,17-18H,6-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5739 kcal/mol

Physical Properties
Molecular Weight: 283.368 g/mol	logS: -1.13653	SlogP: 0.7728	Reactive groups: 0

Topological Properties
Globularity: 0.132613	Sterimol/B1: 2.66689	Sterimol/B2: 3.45521	Sterimol/B3: 4.13347
Sterimol/B4: 9.28626	Sterimol/L: 13.833

Surface and Volume Properties
Accessible surface: 566.661	Positive charged surface: 459.955	Negative charged surface: 106.706	Volume: 294.125
Hydrophobic surface: 457.568	Hydrophilic surface: 109.093

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00910077
CHEMDIV-ZINC03157018