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MMsINC code: MMs02423369

Type: Ionized
Formula: C₁₈H₁₂O₈-2

SMILES:

O(C(=O)CCC(Oc1ccccc1C(=O)[O-])=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H14O8/c19-15(25-13-7-3-1-5-11(13)17(21)22)9-10-16(20)26-14-8-4-2-6-12(14)18(23)24/h1-8H,9-10H2,(H,21,22)(H,23,24)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3751 kcal/mol

Physical Properties
Molecular Weight: 356.286 g/mol	logS: -4.09508	SlogP: -0.2952	Reactive groups: 0

Topological Properties
Globularity: 0.0723039	Sterimol/B1: 3.89308	Sterimol/B2: 4.39815	Sterimol/B3: 4.51493
Sterimol/B4: 4.7131	Sterimol/L: 18.2945

Surface and Volume Properties
Accessible surface: 579.735	Positive charged surface: 269.289	Negative charged surface: 310.445	Volume: 307.875
Hydrophobic surface: 367.784	Hydrophilic surface: 211.951

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:

MMs02423368
NCID-ZINC04978944