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MMsINC code: MMs00009119

Type: Neutral
Formula: C₁₈H₁₄O₈

SMILES:

O(C(=O)c1ccccc1)C(C(OC(=O)c1ccccc1)C(O)=O)C(O)=O

InChI:

InChI=1/C18H14O8/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h1-10,13-14H,(H,19,20)(H,21,22)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0739 kcal/mol

Physical Properties
Molecular Weight: 358.302 g/mol	logS: -3.93436	SlogP: 1.6068	Reactive groups: 0

Topological Properties
Globularity: 0.110927	Sterimol/B1: 2.55459	Sterimol/B2: 4.32565	Sterimol/B3: 4.94993
Sterimol/B4: 7.01889	Sterimol/L: 16.8476

Surface and Volume Properties
Accessible surface: 600.123	Positive charged surface: 297.961	Negative charged surface: 302.162	Volume: 310.625
Hydrophobic surface: 387.874	Hydrophilic surface: 212.249

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00009120
ACROSORGANICS-ZINC01545269