MMsINC Database Search


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MMsINC code: MMs02091744

Type: Neutral
Formula: C₁₆H₁₂O₆

SMILES:

O1c2c(C(=O)C=C1c1cc(O)c(OC)cc1)c(O)cc(O)c2

InChI:

InChI=1/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6103 kcal/mol

Physical Properties
Molecular Weight: 300.266 g/mol	logS: -3.51302	SlogP: 2.4282	Reactive groups: 1

Topological Properties
Globularity: 0.00701316	Sterimol/B1: 2.36388	Sterimol/B2: 2.38582	Sterimol/B3: 4.49799
Sterimol/B4: 4.96394	Sterimol/L: 16.4158

Surface and Volume Properties
Accessible surface: 512.9	Positive charged surface: 326.367	Negative charged surface: 186.533	Volume: 261.125
Hydrophobic surface: 322.187	Hydrophilic surface: 190.713

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.