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MMsINC code: MMs00014821

Type: Ionized
Formula: C₁₃H₂₂NO₄S-

SMILES:

S1CCC(CC1)CC(NC(OC(C)(C)C)=O)C(=O)[O-]

InChI:

InChI=1/C13H23NO4S/c1-13(2,3)18-12(17)14-10(11(15)16)8-9-4-6-19-7-5-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3706 kcal/mol

Physical Properties
Molecular Weight: 288.388 g/mol	logS: -2.90021	SlogP: 1.1629	Reactive groups: 0

Topological Properties
Globularity: 0.175072	Sterimol/B1: 3.12945	Sterimol/B2: 3.3146	Sterimol/B3: 4.4233
Sterimol/B4: 7.8348	Sterimol/L: 12.746

Surface and Volume Properties
Accessible surface: 518.432	Positive charged surface: 340.074	Negative charged surface: 178.358	Volume: 277.875
Hydrophobic surface: 312.892	Hydrophilic surface: 205.54

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00014820
ACROSORGANICS-ZINC02583459