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MMsINC code: MMs01875516

Type: Ionized
Formula: C₁₈H₂₂NO₆+

SMILES:

O1CCC(C(=O)CC2[NH+](CCc3c2c(OC)c2OCOc2c3)C)C1=O

InChI:

InChI=1/C18H21NO6/c1-19-5-3-10-7-14-16(25-9-24-14)17(22-2)15(10)12(19)8-13(20)11-4-6-23-18(11)21/h7,11-12H,3-6,8-9H2,1-2H3/p+1/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5213 kcal/mol

Physical Properties
Molecular Weight: 348.375 g/mol	logS: -2.14982	SlogP: 0.15357	Reactive groups: 1

Topological Properties
Globularity: 0.338685	Sterimol/B1: 2.32125	Sterimol/B2: 3.6652	Sterimol/B3: 5.8566
Sterimol/B4: 7.82878	Sterimol/L: 13.7131

Surface and Volume Properties
Accessible surface: 558.701	Positive charged surface: 450.503	Negative charged surface: 108.197	Volume: 320
Hydrophobic surface: 420.89	Hydrophilic surface: 137.811

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs01875515
IBS-ZINC04028307