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MMsINC code: MMs00483626

Type: Ionized
Formula: C₁₈H₂₆NO₅S-

SMILES:

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

InChI:

InChI=1/C18H27NO5S/c1-17(2,3)24-16(22)19-14(15(20)21)18(4,5)25-11-12-7-9-13(23-6)10-8-12/h7-10,14H,11H2,1-6H3,(H,19,22)(H,20,21)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6835 kcal/mol

Physical Properties
Molecular Weight: 368.474 g/mol	logS: -4.54243	SlogP: 2.6166	Reactive groups: 0

Topological Properties
Globularity: 0.0491966	Sterimol/B1: 2.1572	Sterimol/B2: 4.08766	Sterimol/B3: 5.44887
Sterimol/B4: 5.66638	Sterimol/L: 20.6211

Surface and Volume Properties
Accessible surface: 652.099	Positive charged surface: 420.752	Negative charged surface: 231.347	Volume: 362.625
Hydrophobic surface: 446.607	Hydrophilic surface: 205.492

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:

MMs00483625
BACHEM-ZINC02555039