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MMsINC code: MMs01870411

Type: Ionized
Formula: C₁₆H₂₂NO₄-

SMILES:

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

InChI:

InChI=1/C16H23NO4/c1-4-9-21-13-7-5-12(6-8-13)15(18)17-14(16(19)20)10-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3,(H,17,18)(H,19,20)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5462 kcal/mol

Physical Properties
Molecular Weight: 292.355 g/mol	logS: -3.92608	SlogP: 1.3698	Reactive groups: 0

Topological Properties
Globularity: 0.0842132	Sterimol/B1: 3.56019	Sterimol/B2: 3.82919	Sterimol/B3: 5.21236
Sterimol/B4: 5.31585	Sterimol/L: 17.4924

Surface and Volume Properties
Accessible surface: 577.285	Positive charged surface: 364.25	Negative charged surface: 213.034	Volume: 296.625
Hydrophobic surface: 404.315	Hydrophilic surface: 172.97

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:

MMs01870410
IBS-ZINC03068352