MMsINC Database Search


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MMsINC code: MMs02188040

Type: Neutral
Formula: C₂₅H₂₂O₈

SMILES:

O1C=C(C(=O)c2c1cc(OCc1ccccc1)c(OC)c2O)c1cc(OC)c(OC)c(O)c1

InChI:

InChI=1/C25H22O8/c1-29-19-10-15(9-17(26)24(19)30-2)16-13-33-18-11-20(32-12-14-7-5-4-6-8-14)25(31-3)23(28)21(18)22(16)27/h4-11,13,26,28H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.059 kcal/mol

Physical Properties
Molecular Weight: 450.443 g/mol	logS: -5.5048	SlogP: 4.5852	Reactive groups: 1

Topological Properties
Globularity: 0.0392487	Sterimol/B1: 2.23853	Sterimol/B2: 2.62374	Sterimol/B3: 5.03429
Sterimol/B4: 8.69411	Sterimol/L: 22.4897

Surface and Volume Properties
Accessible surface: 735.667	Positive charged surface: 511.493	Negative charged surface: 224.174	Volume: 409.5
Hydrophobic surface: 602.133	Hydrophilic surface: 133.534

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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: 0

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Ions/Tautomers related molecules: no related molecules available.