MMsINC Database Search


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MMsINC code: MMs00761374

Type: Neutral
Formula: C₂₂H₁₆O₆

SMILES:

O1c2c(C(=O)c3c1cccc3)c(O)cc(OCc1ccc(cc1)C(OC)=O)c2

InChI:

InChI=1/C22H16O6/c1-26-22(25)14-8-6-13(7-9-14)12-27-15-10-17(23)20-19(11-15)28-18-5-3-2-4-16(18)21(20)24/h2-11,23H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.684 kcal/mol

Physical Properties
Molecular Weight: 376.364 g/mol	logS: -5.8447	SlogP: 4.3609	Reactive groups: 0

Topological Properties
Globularity: 0.0254508	Sterimol/B1: 2.96417	Sterimol/B2: 3.3915	Sterimol/B3: 4.31743
Sterimol/B4: 6.54251	Sterimol/L: 21.4309

Surface and Volume Properties
Accessible surface: 642.68	Positive charged surface: 395.39	Negative charged surface: 247.289	Volume: 340.625
Hydrophobic surface: 515.86	Hydrophilic surface: 126.82

Pharmacophoric Properties
Hydrogen bond donors: 1	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.