MMsINC Database Search


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

MMsINC code: MMs00754445

Type: Neutral
Formula: C₁₆H₁₆O₃S

SMILES:

s1c(ccc1CCCCC(O)=O)C(=O)c1ccccc1

InChI:

InChI=1/C16H16O3S/c17-15(18)9-5-4-8-13-10-11-14(20-13)16(19)12-6-2-1-3-7-12/h1-3,6-7,10-11H,4-5,8-9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5029 kcal/mol

Physical Properties
Molecular Weight: 288.367 g/mol	logS: -3.73361	SlogP: 3.77647	Reactive groups: 0

Topological Properties
Globularity: 0.0301313	Sterimol/B1: 2.43196	Sterimol/B2: 3.11279	Sterimol/B3: 3.24818
Sterimol/B4: 7.34183	Sterimol/L: 17.7848

Surface and Volume Properties
Accessible surface: 541.044	Positive charged surface: 306.154	Negative charged surface: 234.89	Volume: 275.125
Hydrophobic surface: 404.063	Hydrophilic surface: 136.981

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00754446
CHEMBRIDGE-ZINC03683782