MMsINC Database Search


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MMsINC code: MMs01842443

Type: Ionized
Formula: C₁₆H₂₆NO₄+

SMILES:

O1CC[NH+](CCOCCOCC1)Cc1ccc(OC)cc1

InChI:

InChI=1/C16H25NO4/c1-18-16-4-2-15(3-5-16)14-17-6-8-19-10-12-21-13-11-20-9-7-17/h2-5H,6-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1953 kcal/mol

Physical Properties
Molecular Weight: 296.387 g/mol	logS: -1.85908	SlogP: 0.4099	Reactive groups: 0

Topological Properties
Globularity: 0.0912297	Sterimol/B1: 3.78617	Sterimol/B2: 3.97261	Sterimol/B3: 4.06987
Sterimol/B4: 6.49066	Sterimol/L: 15.6593

Surface and Volume Properties
Accessible surface: 545.194	Positive charged surface: 468.536	Negative charged surface: 76.6581	Volume: 307.5
Hydrophobic surface: 503.107	Hydrophilic surface: 42.087

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs01842442
IBS-ZINC02358196