MMsINC Database Search


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MMsINC code: MMs02822170

Type: Neutral
Formula: C₁₃H₂₁NO₄

SMILES:

O(CCOCCOCCN)c1ccccc1OC

InChI:

InChI=1/C13H21NO4/c1-15-12-4-2-3-5-13(12)18-11-10-17-9-8-16-7-6-14/h2-5H,6-11,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2462 kcal/mol

Physical Properties
Molecular Weight: 255.314 g/mol	logS: -1.46228	SlogP: 1.0659	Reactive groups: 0

Topological Properties
Globularity: 0.153696	Sterimol/B1: 2.34814	Sterimol/B2: 4.14808	Sterimol/B3: 4.42199
Sterimol/B4: 7.05512	Sterimol/L: 15.2821

Surface and Volume Properties
Accessible surface: 564.152	Positive charged surface: 465.964	Negative charged surface: 98.1878	Volume: 259
Hydrophobic surface: 481.955	Hydrophilic surface: 82.197

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs02822171
PUBCHEM-ZINC01842343