MMsINC Database Search


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MMsINC code: MMs00352640

Type: Ionized
Formula: C₁₆H₂₆NO₅+

SMILES:

O1CC[NH+](CCOCCOc2c(OCC1)cccc2)CCO

InChI:

InChI=1/C16H25NO5/c18-8-5-17-6-9-19-11-13-21-15-3-1-2-4-16(15)22-14-12-20-10-7-17/h1-4,18H,5-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7623 kcal/mol

Physical Properties
Molecular Weight: 312.386 g/mol	logS: -1.59072	SlogP: -0.6318	Reactive groups: 0

Topological Properties
Globularity: 0.0905892	Sterimol/B1: 3.81027	Sterimol/B2: 3.827	Sterimol/B3: 5.05859
Sterimol/B4: 5.85632	Sterimol/L: 14.9073

Surface and Volume Properties
Accessible surface: 536.181	Positive charged surface: 450.532	Negative charged surface: 85.6486	Volume: 314.875
Hydrophobic surface: 465.165	Hydrophilic surface: 71.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs00352639
ASINEX-ZINC04566328