MMsINC Database Search


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

MMsINC code: MMs01738066

Type: Neutral
Formula: C₂₂H₂₀O₄

SMILES:

O1c2c(cc(cc2)C(C)C)C(=CC1=O)c1oc2c(ccc(OC)c2)c1C

InChI:

InChI=1/C22H20O4/c1-12(2)14-5-8-19-17(9-14)18(11-21(23)25-19)22-13(3)16-7-6-15(24-4)10-20(16)26-22/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5592 kcal/mol

Physical Properties
Molecular Weight: 348.398 g/mol	logS: -7.86195	SlogP: 5.04121	Reactive groups: 0

Topological Properties
Globularity: 0.0820524	Sterimol/B1: 2.44192	Sterimol/B2: 4.01337	Sterimol/B3: 4.98616
Sterimol/B4: 8.48394	Sterimol/L: 15.4033

Surface and Volume Properties
Accessible surface: 613.404	Positive charged surface: 386.845	Negative charged surface: 220.308	Volume: 338.5
Hydrophobic surface: 491.069	Hydrophilic surface: 122.335

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.