MMsINC Database Search


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MMsINC code: MMs02420426

Type: Neutral
Formula: C₁₆H₁₂O₆

SMILES:

O(C)c1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(OC)c1

InChI:

InChI=1/C16H12O6/c1-21-7-3-9-13(11(17)5-7)16(20)14-10(15(9)19)4-8(22-2)6-12(14)18/h3-6,17-18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0157 kcal/mol

Physical Properties
Molecular Weight: 300.266 g/mol	logS: -3.26186	SlogP: 1.8904	Reactive groups: 0

Topological Properties
Globularity: 0.025033	Sterimol/B1: 2.34735	Sterimol/B2: 3.58621	Sterimol/B3: 3.75076
Sterimol/B4: 5.10133	Sterimol/L: 16.5161

Surface and Volume Properties
Accessible surface: 498.125	Positive charged surface: 343.077	Negative charged surface: 155.048	Volume: 259.875
Hydrophobic surface: 326.649	Hydrophilic surface: 171.476

Pharmacophoric Properties
Hydrogen bond donors: 2	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.