MMsINC Database Search


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MMsINC code: MMs03426745

Type: Neutral
Formula: C₁₃H₁₆O₆

SMILES:

O(C)c1cc(OC)c(C)c(C(OC)=O)c1C(OC)=O

InChI:

InChI=1/C13H16O6/c1-7-8(16-2)6-9(17-3)11(13(15)19-5)10(7)12(14)18-4/h6H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.547 kcal/mol

Physical Properties
Molecular Weight: 268.265 g/mol	logS: -2.40957	SlogP: 1.58542	Reactive groups: 0

Topological Properties
Globularity: 0.0670557	Sterimol/B1: 2.04652	Sterimol/B2: 2.73379	Sterimol/B3: 3.64089
Sterimol/B4: 8.51715	Sterimol/L: 12.4613

Surface and Volume Properties
Accessible surface: 501.465	Positive charged surface: 399.075	Negative charged surface: 102.39	Volume: 248.125
Hydrophobic surface: 431.377	Hydrophilic surface: 70.088

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.