MMsINC Database Search


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MMsINC code: MMs01803885

Type: Neutral
Formula: C₂₅H₂₂O₆

SMILES:

O1C=C(Oc2ccccc2OCC)C(=O)c2c1cc(OCc1ccc(OC)cc1)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.736 kcal/mol

Physical Properties
Molecular Weight: 418.445 g/mol	logS: -6.54678	SlogP: 5.4348	Reactive groups: 1

Topological Properties
Globularity: 0.0250755	Sterimol/B1: 2.04815	Sterimol/B2: 3.91365	Sterimol/B3: 4.0514
Sterimol/B4: 7.53163	Sterimol/L: 24.3821

Surface and Volume Properties
Accessible surface: 732.515	Positive charged surface: 454.269	Negative charged surface: 278.245	Volume: 396
Hydrophobic surface: 652.824	Hydrophilic surface: 79.691

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

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Ions/Tautomers related molecules: no related molecules available.