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MMsINC code: MMs00482334

Type: Ionized
Formula: C₁₆H₂₂NO₅S-

SMILES:

S(Cc1ccc(OC)cc1)CC(NC(OC(C)(C)C)=O)C(=O)[O-]

InChI:

InChI=1/C16H23NO5S/c1-16(2,3)22-15(20)17-13(14(18)19)10-23-9-11-5-7-12(21-4)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8964 kcal/mol

Physical Properties
Molecular Weight: 340.42 g/mol	logS: -3.88801	SlogP: 1.838	Reactive groups: 0

Topological Properties
Globularity: 0.0654164	Sterimol/B1: 2.54474	Sterimol/B2: 3.35224	Sterimol/B3: 3.83289
Sterimol/B4: 9.51923	Sterimol/L: 16.3004

Surface and Volume Properties
Accessible surface: 635.386	Positive charged surface: 412.654	Negative charged surface: 222.732	Volume: 326
Hydrophobic surface: 434.362	Hydrophilic surface: 201.024

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:

MMs00482333
BACHEM-ZINC01576252