MMsINC Database Search


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

MMsINC code: MMs01883298

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

o1cccc1C(Cc1ccccc1)CCNC(=O)C

InChI:

InChI=1/C16H19NO2/c1-13(18)17-10-9-15(16-8-5-11-19-16)12-14-6-3-2-4-7-14/h2-8,11,15H,9-10,12H2,1H3,(H,17,18)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1109 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -3.25711	SlogP: 3.13207	Reactive groups: 0

Topological Properties
Globularity: 0.0830354	Sterimol/B1: 3.44267	Sterimol/B2: 3.63328	Sterimol/B3: 3.83993
Sterimol/B4: 5.91575	Sterimol/L: 15.8913

Surface and Volume Properties
Accessible surface: 511.112	Positive charged surface: 318.737	Negative charged surface: 192.375	Volume: 268.5
Hydrophobic surface: 450.234	Hydrophilic surface: 60.878

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.