MMsINC Database Search


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

MMsINC code: MMs02677568

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

OCC(NC(=O)c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C16H17NO2/c1-12-7-9-14(10-8-12)16(19)17-15(11-18)13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3,(H,17,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5337 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.57029	SlogP: 2.55392	Reactive groups: 0

Topological Properties
Globularity: 0.0794256	Sterimol/B1: 3.32468	Sterimol/B2: 3.41894	Sterimol/B3: 4.38528
Sterimol/B4: 5.33992	Sterimol/L: 15.2394

Surface and Volume Properties
Accessible surface: 511.677	Positive charged surface: 304.394	Negative charged surface: 207.283	Volume: 262.5
Hydrophobic surface: 438.187	Hydrophilic surface: 73.49

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.