MMsINC Database Search


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

MMsINC code: MMs00112705

Type: Neutral
Formula: C₁₆H₁₉NO₃

SMILES:

OC(=O)C1CC=CCC1C(=O)NCCc1ccccc1

InChI:

InChI=1/C16H19NO3/c18-15(13-8-4-5-9-14(13)16(19)20)17-11-10-12-6-2-1-3-7-12/h1-7,13-14H,8-11H2,(H,17,18)(H,19,20)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2364 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -1.51978	SlogP: 2.01227	Reactive groups: 0

Topological Properties
Globularity: 0.0502061	Sterimol/B1: 3.03237	Sterimol/B2: 3.78579	Sterimol/B3: 4.87976
Sterimol/B4: 4.95742	Sterimol/L: 16.3663

Surface and Volume Properties
Accessible surface: 528.096	Positive charged surface: 335.639	Negative charged surface: 192.456	Volume: 269.5
Hydrophobic surface: 389.962	Hydrophilic surface: 138.134

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00112706
ASINEX-ZINC00298074