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MMsINC code: MMs00482715

Type: Ionized
Formula: C₁₅H₂₀NO₅-

SMILES:

O(C(C)(C)C)CC(NC(OCc1ccccc1)=O)C(=O)[O-]

InChI:

InChI=1/C15H21NO5/c1-15(2,3)21-10-12(13(17)18)16-14(19)20-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9434 kcal/mol

Physical Properties
Molecular Weight: 294.327 g/mol	logS: -2.98839	SlogP: 1.1128	Reactive groups: 0

Topological Properties
Globularity: 0.087414	Sterimol/B1: 3.85865	Sterimol/B2: 4.05237	Sterimol/B3: 4.14551
Sterimol/B4: 5.49314	Sterimol/L: 15.8918

Surface and Volume Properties
Accessible surface: 573.528	Positive charged surface: 344.173	Negative charged surface: 229.355	Volume: 285.75
Hydrophobic surface: 393.503	Hydrophilic surface: 180.025

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:

MMs00482714
BACHEM-ZINC02049224