MMsINC Database Search


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

MMsINC code: MMs03486746

Type: Neutral
Formula: C₂₂H₂₂O₄

SMILES:

o1c2c(cc(OC\C=C/c3ccccc3)cc2)c(C(OC(C)C)=O)c1C

InChI:

InChI=1/C22H22O4/c1-15(2)25-22(23)21-16(3)26-20-12-11-18(14-19(20)21)24-13-7-10-17-8-5-4-6-9-17/h4-12,14-15H,13H2,1-3H3/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4013 kcal/mol

Physical Properties
Molecular Weight: 350.414 g/mol	logS: -6.50385	SlogP: 5.39862	Reactive groups: 0

Topological Properties
Globularity: 0.0404414	Sterimol/B1: 2.50884	Sterimol/B2: 3.46102	Sterimol/B3: 3.7672
Sterimol/B4: 8.241	Sterimol/L: 18.1393

Surface and Volume Properties
Accessible surface: 651.194	Positive charged surface: 370.08	Negative charged surface: 275.582	Volume: 349.75
Hydrophobic surface: 545.043	Hydrophilic surface: 106.151

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.