MMsINC Database Search


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MMsINC code: MMs02617214

Type: Ionized
Formula: C₁₇H₂₂NO₄-

SMILES:

O(C(C)(C)C)C(=O)N1CC(CC1C(=O)[O-])Cc1ccccc1

InChI:

InChI=1/C17H23NO4/c1-17(2,3)22-16(21)18-11-13(10-14(18)15(19)20)9-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,20)/p-1/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4703 kcal/mol

Physical Properties
Molecular Weight: 304.366 g/mol	logS: -3.22817	SlogP: 1.60457	Reactive groups: 0

Topological Properties
Globularity: 0.131205	Sterimol/B1: 2.60979	Sterimol/B2: 4.1775	Sterimol/B3: 4.95683
Sterimol/B4: 7.4015	Sterimol/L: 13.52

Surface and Volume Properties
Accessible surface: 566.454	Positive charged surface: 346.632	Negative charged surface: 219.822	Volume: 305
Hydrophobic surface: 422.162	Hydrophilic surface: 144.292

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

MMs02617213
PEPTECH-ZINC04241298