MMsINC Database Search


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

MMsINC code: MMs00588450

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

O1CCOc2c1cc(cc2)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C16H15NO4/c1-19-13-5-3-12(4-6-13)17-16(18)11-2-7-14-15(10-11)21-9-8-20-14/h2-7,10H,8-9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9529 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.65485	SlogP: 2.7187	Reactive groups: 0

Topological Properties
Globularity: 0.0176772	Sterimol/B1: 2.39427	Sterimol/B2: 2.71309	Sterimol/B3: 3.3109
Sterimol/B4: 5.43493	Sterimol/L: 18.2038

Surface and Volume Properties
Accessible surface: 516.622	Positive charged surface: 358.049	Negative charged surface: 158.573	Volume: 265.5
Hydrophobic surface: 449.809	Hydrophilic surface: 66.813

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.