MMsINC Database Search


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MMsINC code: MMs02371535

Type: Neutral
Formula: C₂₅H₂₂O₆

SMILES:

O1C=C(c2ccc(OC)c(OC)c2OCc2ccccc2)C(=O)c2c1cc(OC)cc2

InChI:

InChI=1/C25H22O6/c1-27-17-9-10-19-22(13-17)30-15-20(23(19)26)18-11-12-21(28-2)25(29-3)24(18)31-14-16-7-5-4-6-8-16/h4-13,15H,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.906 kcal/mol

Physical Properties
Molecular Weight: 418.445 g/mol	logS: -6.2287	SlogP: 5.174	Reactive groups: 1

Topological Properties
Globularity: 0.0854625	Sterimol/B1: 3.19479	Sterimol/B2: 3.81241	Sterimol/B3: 4.62863
Sterimol/B4: 8.93722	Sterimol/L: 18.6228

Surface and Volume Properties
Accessible surface: 684.959	Positive charged surface: 467.269	Negative charged surface: 217.69	Volume: 397.5
Hydrophobic surface: 630.008	Hydrophilic surface: 54.951

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.