MMsINC Database Search


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MMsINC code: MMs00742720

Type: Neutral
Formula: C₁₃H₁₀O₆

SMILES:

o1cc(C(O)=O)c(C(O)=O)c1-c1ccc(OC)cc1

InChI:

InChI=1/C13H10O6/c1-18-8-4-2-7(3-5-8)11-10(13(16)17)9(6-19-11)12(14)15/h2-6H,1H3,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.37 kcal/mol

Physical Properties
Molecular Weight: 262.217 g/mol	logS: -3.36789	SlogP: 2.3516	Reactive groups: 0

Topological Properties
Globularity: 0.0145698	Sterimol/B1: 2.8237	Sterimol/B2: 2.91563	Sterimol/B3: 3.94332
Sterimol/B4: 5.08076	Sterimol/L: 15.5451

Surface and Volume Properties
Accessible surface: 462.357	Positive charged surface: 257.339	Negative charged surface: 205.017	Volume: 224.625
Hydrophobic surface: 273.247	Hydrophilic surface: 189.11

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00742721
CHEMBRIDGE-ZINC02939574