MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01331122

Type: Neutral
Formula: C₂₃H₂₇NO₇S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1cc(C(OCc2ccc(cc2)C(OC)=O)=O)c(OC)cc1

InChI:

InChI=1/C23H27NO7S/c1-29-21-12-11-19(32(27,28)24-13-5-3-4-6-14-24)15-20(21)23(26)31-16-17-7-9-18(10-8-17)22(25)30-2/h7-12,15H,3-6,13-14,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.909 kcal/mol

Physical Properties
Molecular Weight: 461.535 g/mol	logS: -4.8361	SlogP: 3.6699	Reactive groups: 0

Topological Properties
Globularity: 0.0611326	Sterimol/B1: 2.47786	Sterimol/B2: 3.71345	Sterimol/B3: 4.31001
Sterimol/B4: 12.511	Sterimol/L: 18.095

Surface and Volume Properties
Accessible surface: 751.935	Positive charged surface: 519.401	Negative charged surface: 232.535	Volume: 420.75
Hydrophobic surface: 624.904	Hydrophilic surface: 127.031

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

Ions/Tautomers related molecules: no related molecules available.