MMsINC Database Search


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MMsINC code: MMs01695415

Type: Neutral
Formula: C₂₅H₂₀O₆

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)COC(=O)\C=C\c1cccc(OC)c1OC

InChI:

InChI=1/C25H20O6/c1-28-21-9-5-7-17(25(21)29-2)11-13-22(26)30-15-18-14-23(27)31-20-12-10-16-6-3-4-8-19(16)24(18)20/h3-14H,15H2,1-2H3/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.339 kcal/mol

Physical Properties
Molecular Weight: 416.429 g/mol	logS: -7.44112	SlogP: 4.416	Reactive groups: 0

Topological Properties
Globularity: 0.0109453	Sterimol/B1: 2.29458	Sterimol/B2: 3.23056	Sterimol/B3: 5.26437
Sterimol/B4: 6.53211	Sterimol/L: 20.7889

Surface and Volume Properties
Accessible surface: 693.918	Positive charged surface: 413.129	Negative charged surface: 272.417	Volume: 388.375
Hydrophobic surface: 572.046	Hydrophilic surface: 121.872

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.