MMsINC Database Search


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MMsINC code: MMs02973280

Type: Ionized
Formula: C₁₆H₂₈NO₄+

SMILES:

O(CCOCC[NH2+]CCCC)c1c(OC)cccc1OC

InChI:

InChI=1/C16H27NO4/c1-4-5-9-17-10-11-20-12-13-21-16-14(18-2)7-6-8-15(16)19-3/h6-8,17H,4-5,9-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5066 kcal/mol

Physical Properties
Molecular Weight: 298.403 g/mol	logS: -2.46541	SlogP: 1.4627	Reactive groups: 0

Topological Properties
Globularity: 0.0933878	Sterimol/B1: 2.27874	Sterimol/B2: 3.1815	Sterimol/B3: 4.40983
Sterimol/B4: 8.87763	Sterimol/L: 14.8705

Surface and Volume Properties
Accessible surface: 588.216	Positive charged surface: 504.296	Negative charged surface: 83.9195	Volume: 317.5
Hydrophobic surface: 531.385	Hydrophilic surface: 56.831

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:

MMs02973279
PUBCHEM-ZINC02981068