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MMsINC code: MMs03102152

Type: Ionized
Formula: C₁₈H₁₂O₆-2

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)/p-2/b10-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3267 kcal/mol

Physical Properties
Molecular Weight: 324.288 g/mol	logS: -4.50003	SlogP: 0.0749	Reactive groups: 1

Topological Properties
Globularity: 0.0189009	Sterimol/B1: 3.06139	Sterimol/B2: 3.16159	Sterimol/B3: 3.69857
Sterimol/B4: 6.01574	Sterimol/L: 19.5464

Surface and Volume Properties
Accessible surface: 574.746	Positive charged surface: 255.465	Negative charged surface: 319.281	Volume: 292.875
Hydrophobic surface: 345.994	Hydrophilic surface: 228.752

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	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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Parent related molecule:

MMs03102151
PUBCHEM-ZINC04215343