MMsINC Database Search


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MMsINC code: MMs01553174

Type: Neutral
Formula: C₂₃H₂₂O₆

SMILES:

O1c2c(ccc(C)c2C)C(=CC1=O)COC(=O)\C=C\c1ccc(OC)cc1OC

InChI:

InChI=1/C23H22O6/c1-14-5-9-19-17(11-22(25)29-23(19)15(14)2)13-28-21(24)10-7-16-6-8-18(26-3)12-20(16)27-4/h5-12H,13H2,1-4H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.028 kcal/mol

Physical Properties
Molecular Weight: 394.423 g/mol	logS: -6.19763	SlogP: 3.87964	Reactive groups: 0

Topological Properties
Globularity: 0.00454478	Sterimol/B1: 2.37818	Sterimol/B2: 2.51198	Sterimol/B3: 4.70635
Sterimol/B4: 6.72684	Sterimol/L: 21.1257

Surface and Volume Properties
Accessible surface: 696.215	Positive charged surface: 446.268	Negative charged surface: 249.947	Volume: 377
Hydrophobic surface: 582.733	Hydrophilic surface: 113.482

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.