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MMsINC code: MMs03215562

Type: Neutral
Formula: C₁₀H₁₀O₅

SMILES:

Oc1cc(O)cc(CC(=O)C)c1C(O)=O

InChI:

InChI=1/C10H10O5/c1-5(11)2-6-3-7(12)4-8(13)9(6)10(14)15/h3-4,12-13H,2H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4461 kcal/mol

Physical Properties
Molecular Weight: 210.185 g/mol	logS: -1.00412	SlogP: 0.92747	Reactive groups: 1

Topological Properties
Globularity: 0.107095	Sterimol/B1: 2.82588	Sterimol/B2: 3.56959	Sterimol/B3: 3.75572
Sterimol/B4: 5.33887	Sterimol/L: 10.9699

Surface and Volume Properties
Accessible surface: 399.531	Positive charged surface: 239.377	Negative charged surface: 160.155	Volume: 183
Hydrophobic surface: 198.493	Hydrophilic surface: 201.038

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03215563
PUBCHEM-ZINC05159781