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MMsINC code: MMs01828669

Type: Ionized
Formula: C₁₈H₂₆NO₄-

SMILES:

O(CCCCCC)c1ccc(cc1)C(=O)NC(CCC)C(=O)[O-]

InChI:

InChI=1/C18H27NO4/c1-3-5-6-7-13-23-15-11-9-14(10-12-15)17(20)19-16(8-4-2)18(21)22/h9-12,16H,3-8,13H2,1-2H3,(H,19,20)(H,21,22)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5258 kcal/mol

Physical Properties
Molecular Weight: 320.409 g/mol	logS: -4.95652	SlogP: 2.2941	Reactive groups: 0

Topological Properties
Globularity: 0.0469699	Sterimol/B1: 3.17103	Sterimol/B2: 4.50124	Sterimol/B3: 5.05258
Sterimol/B4: 5.55501	Sterimol/L: 20.8379

Surface and Volume Properties
Accessible surface: 653.373	Positive charged surface: 435.812	Negative charged surface: 217.561	Volume: 332.5
Hydrophobic surface: 494.306	Hydrophilic surface: 159.067

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

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:

MMs01828668
IBS-ZINC02307280