MMsINC Database Search


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

MMsINC code: MMs01734854

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

Oc1ccccc1C(=O)NC(Cc1ccccc1)C

InChI:

InChI=1/C16H17NO2/c1-12(11-13-7-3-2-4-8-13)17-16(19)14-9-5-6-10-15(14)18/h2-10,12,18H,11H2,1H3,(H,17,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3129 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.32564	SlogP: 2.75317	Reactive groups: 0

Topological Properties
Globularity: 0.167813	Sterimol/B1: 2.07427	Sterimol/B2: 3.11355	Sterimol/B3: 4.57759
Sterimol/B4: 8.41233	Sterimol/L: 12.8587

Surface and Volume Properties
Accessible surface: 495.429	Positive charged surface: 292.736	Negative charged surface: 202.693	Volume: 260.875
Hydrophobic surface: 407.982	Hydrophilic surface: 87.447

Pharmacophoric Properties
Hydrogen bond donors: 2	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.