MMsINC Database Search


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MMsINC code: MMs01796694

Type: Neutral
Formula: C₁₂H₁₆O₄S

SMILES:

s1c(ccc1C(O)=O)CCCCCCC(O)=O

InChI:

InChI=1/C12H16O4S/c13-11(14)6-4-2-1-3-5-9-7-8-10(17-9)12(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.15755 kcal/mol

Physical Properties
Molecular Weight: 256.322 g/mol	logS: -2.66064	SlogP: 3.02387	Reactive groups: 0

Topological Properties
Globularity: 0.0410815	Sterimol/B1: 2.33569	Sterimol/B2: 2.55807	Sterimol/B3: 3.98941
Sterimol/B4: 5.10189	Sterimol/L: 18.0568

Surface and Volume Properties
Accessible surface: 507.089	Positive charged surface: 311.899	Negative charged surface: 195.19	Volume: 238.25
Hydrophobic surface: 304.951	Hydrophilic surface: 202.138

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs01796695
IBS-ZINC02155501