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MMsINC code: MMs03081498

Type: Neutral
Formula: C₁₃H₁₀O₅

SMILES:

O1C(=CC(O)=CC1=O)\C=C\c1cc(O)c(O)cc1

InChI:

InChI=1/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H/b3-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7551 kcal/mol

Physical Properties
Molecular Weight: 246.218 g/mol	logS: -2.76885	SlogP: 1.9936	Reactive groups: 0

Topological Properties
Globularity: 0.002933	Sterimol/B1: 2.17817	Sterimol/B2: 2.24766	Sterimol/B3: 2.86798
Sterimol/B4: 5.72496	Sterimol/L: 15.0493

Surface and Volume Properties
Accessible surface: 455.406	Positive charged surface: 242.58	Negative charged surface: 212.826	Volume: 217.875
Hydrophobic surface: 250.54	Hydrophilic surface: 204.866

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03081499
PUBCHEM-ZINC03872810