MMsINC Database Search


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

MMsINC code: MMs00731944

Type: Neutral
Formula: C₁₉H₂₃NO₃

SMILES:

Oc1cc2c(n(CCC=3CCCCC=3)c(C)c2C(OC)=O)cc1

InChI:

InChI=1/C19H23NO3/c1-13-18(19(22)23-2)16-12-15(21)8-9-17(16)20(13)11-10-14-6-4-3-5-7-14/h6,8-9,12,21H,3-5,7,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.737 kcal/mol

Physical Properties
Molecular Weight: 313.397 g/mol	logS: -3.86931	SlogP: 4.59882	Reactive groups: 0

Topological Properties
Globularity: 0.0422064	Sterimol/B1: 2.26614	Sterimol/B2: 2.70749	Sterimol/B3: 4.12154
Sterimol/B4: 8.46655	Sterimol/L: 16.1845

Surface and Volume Properties
Accessible surface: 584.534	Positive charged surface: 395.022	Negative charged surface: 183.976	Volume: 318.75
Hydrophobic surface: 481.707	Hydrophilic surface: 102.827

Pharmacophoric Properties
Hydrogen bond donors: 1	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.