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MMsINC code: MMs03102151

Type: Neutral
Formula: C₁₈H₁₄O₆

SMILES:

O(CC(O)=O)c1ccc(cc1)C(=O)\C=C\c1ccc(cc1)C(O)=O

InChI:

InChI=1/C18H14O6/c19-16(10-3-12-1-4-14(5-2-12)18(22)23)13-6-8-15(9-7-13)24-11-17(20)21/h1-10H,11H2,(H,20,21)(H,22,23)/b10-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1529 kcal/mol

Physical Properties
Molecular Weight: 326.304 g/mol	logS: -3.97913	SlogP: 2.7443	Reactive groups: 1

Topological Properties
Globularity: 0.00182493	Sterimol/B1: 2.37434	Sterimol/B2: 2.37577	Sterimol/B3: 3.77021
Sterimol/B4: 6.36041	Sterimol/L: 19.1982

Surface and Volume Properties
Accessible surface: 581.137	Positive charged surface: 294.979	Negative charged surface: 286.159	Volume: 297.5
Hydrophobic surface: 339.843	Hydrophilic surface: 241.294

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

MMs03102152
PUBCHEM-ZINC04215343