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MMsINC code: MMs02863593

Type: Neutral
Formula: C₁₁H₁₄O₄S

SMILES:

s1cccc1CC(C(OCCC)=O)C(O)=O

InChI:

InChI=1/C11H14O4S/c1-2-5-15-11(14)9(10(12)13)7-8-4-3-6-16-8/h3-4,6,9H,2,5,7H2,1H3,(H,12,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.2276 kcal/mol

Physical Properties
Molecular Weight: 242.295 g/mol	logS: -1.91605	SlogP: 1.94457	Reactive groups: 0

Topological Properties
Globularity: 0.0486105	Sterimol/B1: 3.16838	Sterimol/B2: 3.32302	Sterimol/B3: 3.84937
Sterimol/B4: 4.07575	Sterimol/L: 15.4942

Surface and Volume Properties
Accessible surface: 460.846	Positive charged surface: 277.858	Negative charged surface: 182.989	Volume: 222.375
Hydrophobic surface: 336.397	Hydrophilic surface: 124.449

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02863594
PUBCHEM-ZINC02042522