MMsINC Database Search


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MMsINC code: MMs01368885

Type: Neutral
Formula: C₁₃H₁₄O₆

SMILES:

O1CCC(OC(=O)c2ccc(OC)cc2OC)C1=O

InChI:

InChI=1/C13H14O6/c1-16-8-3-4-9(11(7-8)17-2)12(14)19-10-5-6-18-13(10)15/h3-4,7,10H,5-6H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4429 kcal/mol

Physical Properties
Molecular Weight: 266.249 g/mol	logS: -2.62615	SlogP: 1.1761	Reactive groups: 0

Topological Properties
Globularity: 0.0411683	Sterimol/B1: 1.969	Sterimol/B2: 3.34248	Sterimol/B3: 3.58389
Sterimol/B4: 8.37149	Sterimol/L: 14.8163

Surface and Volume Properties
Accessible surface: 494.57	Positive charged surface: 363.33	Negative charged surface: 131.24	Volume: 238.75
Hydrophobic surface: 386.651	Hydrophilic surface: 107.919

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.