MMsINC Database Search


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MMsINC code: MMs02970878

Type: Ionized
Formula: C₁₆H₂₈NO₃+

SMILES:

O(CCOCC[NH2+]CCCOC)c1c(cccc1C)C

InChI:

InChI=1/C16H27NO3/c1-14-6-4-7-15(2)16(14)20-13-12-19-11-9-17-8-5-10-18-3/h4,6-7,17H,5,8-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1148 kcal/mol

Physical Properties
Molecular Weight: 282.404 g/mol	logS: -1.9858	SlogP: 1.29874	Reactive groups: 0

Topological Properties
Globularity: 0.0341497	Sterimol/B1: 2.89429	Sterimol/B2: 3.07038	Sterimol/B3: 3.66997
Sterimol/B4: 7.46723	Sterimol/L: 18.0187

Surface and Volume Properties
Accessible surface: 615.401	Positive charged surface: 498.163	Negative charged surface: 117.238	Volume: 311.5
Hydrophobic surface: 573.144	Hydrophilic surface: 42.257

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02970877
PUBCHEM-ZINC02975035