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MMsINC code: MMs02903297

Type: Neutral
Formula: C₁₂H₁₀O₆

SMILES:

O(C(=O)c1ccc(cc1)C=C(C(O)=O)C(O)=O)C

InChI:

InChI=1/C12H10O6/c1-18-12(17)8-4-2-7(3-5-8)6-9(10(13)14)11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3394 kcal/mol

Physical Properties
Molecular Weight: 250.206 g/mol	logS: -2.24726	SlogP: 1.0258	Reactive groups: 0

Topological Properties
Globularity: 0.0339065	Sterimol/B1: 2.60003	Sterimol/B2: 2.94893	Sterimol/B3: 3.3276
Sterimol/B4: 5.2513	Sterimol/L: 15.0079

Surface and Volume Properties
Accessible surface: 449.192	Positive charged surface: 287.557	Negative charged surface: 161.635	Volume: 216.5
Hydrophobic surface: 244.187	Hydrophilic surface: 205.005

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

MMs02903298
PUBCHEM-ZINC02573165