MMsINC Database Search


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MMsINC code: MMs02326327

Type: Neutral
Formula: C₁₃H₁₆O₆

SMILES:

O(C(=O)c1ccccc1C(OC)=O)CCOCOC

InChI:

InChI=1/C13H16O6/c1-16-9-18-7-8-19-13(15)11-6-4-3-5-10(11)12(14)17-2/h3-6H,7-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5318 kcal/mol

Physical Properties
Molecular Weight: 268.265 g/mol	logS: -2.13912	SlogP: 1.2505	Reactive groups: 0

Topological Properties
Globularity: 0.0661028	Sterimol/B1: 2.51933	Sterimol/B2: 4.2739	Sterimol/B3: 4.68542
Sterimol/B4: 5.58316	Sterimol/L: 14.476

Surface and Volume Properties
Accessible surface: 517.62	Positive charged surface: 398.18	Negative charged surface: 119.44	Volume: 253.375
Hydrophobic surface: 430.916	Hydrophilic surface: 86.704

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.