MMsINC Database Search


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MMsINC code: MMs02973204

Type: Ionized
Formula: C₁₆H₂₈NO₄+

SMILES:

O(C(C)C)c1ccccc1OCCOCC[NH+](CCO)C

InChI:

InChI=1/C16H27NO4/c1-14(2)21-16-7-5-4-6-15(16)20-13-12-19-11-9-17(3)8-10-18/h4-7,14,18H,8-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0103 kcal/mol

Physical Properties
Molecular Weight: 298.403 g/mol	logS: -1.95366	SlogP: 0.3762	Reactive groups: 0

Topological Properties
Globularity: 0.145084	Sterimol/B1: 2.2198	Sterimol/B2: 3.59537	Sterimol/B3: 4.93013
Sterimol/B4: 8.96241	Sterimol/L: 14.6138

Surface and Volume Properties
Accessible surface: 613.493	Positive charged surface: 508.249	Negative charged surface: 105.244	Volume: 316.5
Hydrophobic surface: 505	Hydrophilic surface: 108.493

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02973203
PUBCHEM-ZINC02981010