MMsINC Database Search


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

MMsINC code: MMs00503895

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

o1c2c(nc1C)cccc2C(Oc1cc(ccc1C)C(C)C)=O

InChI:

InChI=1/C19H19NO3/c1-11(2)14-9-8-12(3)17(10-14)23-19(21)15-6-5-7-16-18(15)22-13(4)20-16/h5-11H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7743 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -5.78607	SlogP: 4.78724	Reactive groups: 0

Topological Properties
Globularity: 0.12132	Sterimol/B1: 2.28479	Sterimol/B2: 3.26376	Sterimol/B3: 6.08343
Sterimol/B4: 6.86744	Sterimol/L: 15.7857

Surface and Volume Properties
Accessible surface: 576.771	Positive charged surface: 360.919	Negative charged surface: 215.852	Volume: 308.375
Hydrophobic surface: 470.547	Hydrophilic surface: 106.224

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.