MMsINC Database Search


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

MMsINC code: MMs02676590

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

Oc1ccc(cc1)CCC(=O)NCc1ccccc1

InChI:

InChI=1/C16H17NO2/c18-15-9-6-13(7-10-15)8-11-16(19)17-12-14-4-2-1-3-5-14/h1-7,9-10,18H,8,11-12H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4881 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -2.88035	SlogP: 2.90757	Reactive groups: 0

Topological Properties
Globularity: 0.0662702	Sterimol/B1: 2.18634	Sterimol/B2: 3.62157	Sterimol/B3: 3.6221
Sterimol/B4: 5.43242	Sterimol/L: 17.4692

Surface and Volume Properties
Accessible surface: 533.292	Positive charged surface: 323.533	Negative charged surface: 209.759	Volume: 258.75
Hydrophobic surface: 429.168	Hydrophilic surface: 104.124

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.