MMsINC Database Search


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

MMsINC code: MMs01867228

Type: Neutral
Formula: C₁₇H₂₁NO₃

SMILES:

o1cccc1C(CCNC(=O)CC)c1ccccc1OC

InChI:

InChI=1/C17H21NO3/c1-3-17(19)18-11-10-14(16-9-6-12-21-16)13-7-4-5-8-15(13)20-2/h4-9,12,14H,3,10-11H2,1-2H3,(H,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.687 kcal/mol

Physical Properties
Molecular Weight: 287.359 g/mol	logS: -3.44779	SlogP: 3.3364	Reactive groups: 0

Topological Properties
Globularity: 0.159327	Sterimol/B1: 3.6233	Sterimol/B2: 4.41373	Sterimol/B3: 5.02228
Sterimol/B4: 7.07486	Sterimol/L: 15.6724

Surface and Volume Properties
Accessible surface: 571.981	Positive charged surface: 389.745	Negative charged surface: 182.236	Volume: 292.25
Hydrophobic surface: 497.153	Hydrophilic surface: 74.828

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.