MMsINC Database Search


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MMsINC code: MMs00607045

Type: Neutral
Formula: C₁₆H₁₆O₆

SMILES:

O(C)c1cc(ccc1OC)CC(=O)c1c(O)cc(O)cc1O

InChI:

InChI=1/C16H16O6/c1-21-14-4-3-9(6-15(14)22-2)5-11(18)16-12(19)7-10(17)8-13(16)20/h3-4,6-8,17,19-20H,5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.025 kcal/mol

Physical Properties
Molecular Weight: 304.298 g/mol	logS: -2.53407	SlogP: 2.24597	Reactive groups: 0

Topological Properties
Globularity: 0.0994098	Sterimol/B1: 2.32419	Sterimol/B2: 3.90326	Sterimol/B3: 4.43772
Sterimol/B4: 7.22693	Sterimol/L: 16.828

Surface and Volume Properties
Accessible surface: 543.139	Positive charged surface: 393.534	Negative charged surface: 149.605	Volume: 274.375
Hydrophobic surface: 376.407	Hydrophilic surface: 166.732

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.