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MMsINC code: MMs02144551

Type: Neutral
Formula: C₁₀H₁₀O₆

SMILES:

O(CC(O)=O)c1c(cccc1OC)C(O)=O

InChI:

InChI=1/C10H10O6/c1-15-7-4-2-3-6(10(13)14)9(7)16-5-8(11)12/h2-4H,5H2,1H3,(H,11,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7159 kcal/mol

Physical Properties
Molecular Weight: 226.184 g/mol	logS: -1.45088	SlogP: 0.8568	Reactive groups: 0

Topological Properties
Globularity: 0.0534961	Sterimol/B1: 2.54934	Sterimol/B2: 2.73855	Sterimol/B3: 2.84482
Sterimol/B4: 8.14332	Sterimol/L: 11.0794

Surface and Volume Properties
Accessible surface: 418.859	Positive charged surface: 274.543	Negative charged surface: 144.316	Volume: 192.625
Hydrophobic surface: 227.702	Hydrophilic surface: 191.157

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02144552
MAYBRIDGE-ZINC00163163