MMsINC Database Search


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

MMsINC code: MMs01711470

Type: Neutral
Formula: C₂₂H₂₀O₅

SMILES:

O1c2c(ccc(C)c2C)C(=CC1=O)COC(=O)\C=C\c1cc(OC)ccc1

InChI:

InChI=1/C22H20O5/c1-14-7-9-19-17(12-21(24)27-22(19)15(14)2)13-26-20(23)10-8-16-5-4-6-18(11-16)25-3/h4-12H,13H2,1-3H3/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.092 kcal/mol

Physical Properties
Molecular Weight: 364.397 g/mol	logS: -6.14725	SlogP: 3.87104	Reactive groups: 0

Topological Properties
Globularity: 0.00386335	Sterimol/B1: 2.37876	Sterimol/B2: 2.51198	Sterimol/B3: 3.06586
Sterimol/B4: 6.8164	Sterimol/L: 21.9104

Surface and Volume Properties
Accessible surface: 660.43	Positive charged surface: 387.769	Negative charged surface: 272.661	Volume: 349.375
Hydrophobic surface: 549.827	Hydrophilic surface: 110.603

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.