MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02187825

Type: Neutral
Formula: C₂₃H₂₂O₆

SMILES:

O1c2c(C=CC1(C)C)c1OC3C(c4cc(OC)c(OC)cc4OC3)C(=O)c1cc2

InChI:

InChI=1/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.816 kcal/mol

Physical Properties
Molecular Weight: 394.423 g/mol	logS: -5.22594	SlogP: 4.0079	Reactive groups: 0

Topological Properties
Globularity: 0.279904	Sterimol/B1: 4.71143	Sterimol/B2: 4.73415	Sterimol/B3: 6.35441
Sterimol/B4: 6.42756	Sterimol/L: 14.3844

Surface and Volume Properties
Accessible surface: 628.165	Positive charged surface: 463.091	Negative charged surface: 165.074	Volume: 359.875
Hydrophobic surface: 520.781	Hydrophilic surface: 107.384

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.