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MMsINC code: MMs02248256

Type: Neutral
Formula: C₁₂H₁₀O₆

SMILES:

O(C(=O)C)c1ccccc1C=C(C(O)=O)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.497 kcal/mol

Physical Properties
Molecular Weight: 250.206 g/mol	logS: -2.21905	SlogP: 1.1645	Reactive groups: 0

Topological Properties
Globularity: 0.151105	Sterimol/B1: 2.0178	Sterimol/B2: 3.18718	Sterimol/B3: 3.89245
Sterimol/B4: 8.74916	Sterimol/L: 11.377

Surface and Volume Properties
Accessible surface: 441.336	Positive charged surface: 258.924	Negative charged surface: 182.411	Volume: 214.625
Hydrophobic surface: 250.03	Hydrophilic surface: 191.306

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

MMs02248257
NCID-ZINC01593857