MMsINC Database Search


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

MMsINC code: MMs00084176

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

Oc1cc(C)c(cc1NC(=O)c1cc(ccc1)C)C

InChI:

InChI=1/C16H17NO2/c1-10-5-4-6-13(7-10)16(19)17-14-8-11(2)12(3)9-15(14)18/h4-9,18H,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5094 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -4.41468	SlogP: 3.56976	Reactive groups: 0

Topological Properties
Globularity: 0.0245506	Sterimol/B1: 2.23844	Sterimol/B2: 2.80338	Sterimol/B3: 3.53929
Sterimol/B4: 6.36075	Sterimol/L: 15.5438

Surface and Volume Properties
Accessible surface: 499.918	Positive charged surface: 300.416	Negative charged surface: 199.502	Volume: 259
Hydrophobic surface: 420.999	Hydrophilic surface: 78.919

Pharmacophoric Properties
Hydrogen bond donors: 2	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.