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MMsINC code: MMs02657772

Type: Neutral
Formula: C₁₃H₁₀O₅

SMILES:

O(C(=O)C)c1cc(C(O)=O)c(O)c2c1cccc2

InChI:

InChI=1/C13H10O5/c1-7(14)18-11-6-10(13(16)17)12(15)9-5-3-2-4-8(9)11/h2-6,15H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8415 kcal/mol

Physical Properties
Molecular Weight: 246.218 g/mol	logS: -3.22373	SlogP: 2.1689	Reactive groups: 0

Topological Properties
Globularity: 0.0410708	Sterimol/B1: 2.79743	Sterimol/B2: 3.00877	Sterimol/B3: 4.46265
Sterimol/B4: 7.17772	Sterimol/L: 11.6642

Surface and Volume Properties
Accessible surface: 438.777	Positive charged surface: 242.225	Negative charged surface: 187.932	Volume: 215.5
Hydrophobic surface: 273.025	Hydrophilic surface: 165.752

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

MMs02657773
PUBCHEM-ZINC00336013