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MMsINC code: MMs02423368

Type: Neutral
Formula: C₁₈H₁₄O₈

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.361 kcal/mol

Physical Properties
Molecular Weight: 358.302 g/mol	logS: -3.57418	SlogP: 2.3742	Reactive groups: 0

Topological Properties
Globularity: 0.0217674	Sterimol/B1: 2.34	Sterimol/B2: 3.26948	Sterimol/B3: 3.82214
Sterimol/B4: 5.55193	Sterimol/L: 18.4682

Surface and Volume Properties
Accessible surface: 590.899	Positive charged surface: 337.582	Negative charged surface: 253.317	Volume: 309.125
Hydrophobic surface: 376.81	Hydrophilic surface: 214.089

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

MMs02423369
NCID-ZINC04978944