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MMsINC code: MMs01778534

Type: Neutral
Formula: C₁₅H₁₉NO₈S

SMILES:

S(=O)(=O)(NCCCC(O)=O)c1cc(cc(OC)c1OC)\C=C\C(O)=O

InChI:

InChI=1/C15H19NO8S/c1-23-11-8-10(5-6-14(19)20)9-12(15(11)24-2)25(21,22)16-7-3-4-13(17)18/h5-6,8-9,16H,3-4,7H2,1-2H3,(H,17,18)(H,19,20)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3845 kcal/mol

Physical Properties
Molecular Weight: 373.382 g/mol	logS: -1.87837	SlogP: 0.9447	Reactive groups: 0

Topological Properties
Globularity: 0.117404	Sterimol/B1: 2.53191	Sterimol/B2: 3.39357	Sterimol/B3: 4.96274
Sterimol/B4: 8.46253	Sterimol/L: 18.3768

Surface and Volume Properties
Accessible surface: 606.299	Positive charged surface: 383.207	Negative charged surface: 223.092	Volume: 315.875
Hydrophobic surface: 322.681	Hydrophilic surface: 283.618

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

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Ions/Tautomers related molecules

MMs01778535
IBS-ZINC01836587