MMsINC Database Search


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

MMsINC code: MMs00322280

Type: Neutral
Formula: C₁₇H₂₁NO₃

SMILES:

o1cccc1C(=O)NC(COc1ccc(cc1)C(C)C)C

InChI:

InChI=1/C17H21NO3/c1-12(2)14-6-8-15(9-7-14)21-11-13(3)18-17(19)16-5-4-10-20-16/h4-10,12-13H,11H2,1-3H3,(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6048 kcal/mol

Physical Properties
Molecular Weight: 287.359 g/mol	logS: -4.95887	SlogP: 3.6003	Reactive groups: 0

Topological Properties
Globularity: 0.0550495	Sterimol/B1: 3.28709	Sterimol/B2: 3.96022	Sterimol/B3: 4.60305
Sterimol/B4: 5.71953	Sterimol/L: 17.8199

Surface and Volume Properties
Accessible surface: 575.704	Positive charged surface: 353.683	Negative charged surface: 222.021	Volume: 293
Hydrophobic surface: 465.057	Hydrophilic surface: 110.647

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.