MMsINC Database Search


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MMsINC code: MMs00286766

Type: Ionized
Formula: C₁₆H₂₂NO₄-

SMILES:

O(CCCCCC)c1ccc(cc1)C(CC(=O)N)C(=O)[O-]

InChI:

InChI=1/C16H23NO4/c1-2-3-4-5-10-21-13-8-6-12(7-9-13)14(16(19)20)11-15(17)18/h6-9,14H,2-5,10-11H2,1H3,(H2,17,18)(H,19,20)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9188 kcal/mol

Physical Properties
Molecular Weight: 292.355 g/mol	logS: -3.83626	SlogP: 1.3546	Reactive groups: 0

Topological Properties
Globularity: 0.0294414	Sterimol/B1: 3.0119	Sterimol/B2: 3.6886	Sterimol/B3: 4.61227
Sterimol/B4: 4.78328	Sterimol/L: 20.1412

Surface and Volume Properties
Accessible surface: 584.371	Positive charged surface: 383.528	Negative charged surface: 200.843	Volume: 292.375
Hydrophobic surface: 393.886	Hydrophilic surface: 190.485

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:

MMs00286765
ASINEX-ZINC03141621