MMsINC Database Search


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MMsINC code: MMs00924042

Type: Neutral
Formula: C₁₃H₁₀O₆

SMILES:

o1c(ccc1COc1ccc(cc1)C(O)=O)C(O)=O

InChI:

InChI=1/C13H10O6/c14-12(15)8-1-3-9(4-2-8)18-7-10-5-6-11(19-10)13(16)17/h1-6H,7H2,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4334 kcal/mol

Physical Properties
Molecular Weight: 262.217 g/mol	logS: -3.04645	SlogP: 2.5214	Reactive groups: 0

Topological Properties
Globularity: 0.0605606	Sterimol/B1: 2.28462	Sterimol/B2: 2.77776	Sterimol/B3: 4.27479
Sterimol/B4: 4.50025	Sterimol/L: 16.7335

Surface and Volume Properties
Accessible surface: 483.352	Positive charged surface: 257.085	Negative charged surface: 226.268	Volume: 227.25
Hydrophobic surface: 262.732	Hydrophilic surface: 220.62

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

MMs00924043
CHEMDIV-ZINC04040422