MMsINC Database Search


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MMsINC code: MMs00845145

Type: Ionized
Formula: C₁₃H₁₁O₅-

SMILES:

O1c2c(ccc(OCC(=O)[O-])c2)C(=CC1=O)CC

InChI:

InChI=1/C13H12O5/c1-2-8-5-13(16)18-11-6-9(3-4-10(8)11)17-7-12(14)15/h3-6H,2,7H2,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9748 kcal/mol

Physical Properties
Molecular Weight: 247.226 g/mol	logS: -3.92329	SlogP: 0.5277	Reactive groups: 0

Topological Properties
Globularity: 0.0405989	Sterimol/B1: 2.37461	Sterimol/B2: 2.40002	Sterimol/B3: 3.5251
Sterimol/B4: 7.33286	Sterimol/L: 13.5654

Surface and Volume Properties
Accessible surface: 451.111	Positive charged surface: 240.341	Negative charged surface: 210.769	Volume: 222.375
Hydrophobic surface: 257.516	Hydrophilic surface: 193.595

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs00845144
CHEMDIV-ZINC00239904