MMsINC Database Search


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MMsINC code: MMs02823565

Type: Ionized
Formula: C₁₇H₂₈NO₆+

SMILES:

O(C)c1c(OC)cc(OCC(OCC[NH+](CC)CC)=O)cc1OC

InChI:

InChI=1/C17H27NO6/c1-6-18(7-2)8-9-23-16(19)12-24-13-10-14(20-3)17(22-5)15(11-13)21-4/h10-11H,6-9,12H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1055 kcal/mol

Physical Properties
Molecular Weight: 342.412 g/mol	logS: -2.52249	SlogP: 0.5591	Reactive groups: 1

Topological Properties
Globularity: 0.0717924	Sterimol/B1: 2.37146	Sterimol/B2: 4.82577	Sterimol/B3: 6.06635
Sterimol/B4: 6.18943	Sterimol/L: 16.9342

Surface and Volume Properties
Accessible surface: 662.634	Positive charged surface: 550.413	Negative charged surface: 112.221	Volume: 345.25
Hydrophobic surface: 542.606	Hydrophilic surface: 120.028

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02823564
PUBCHEM-ZINC01845076