MMsINC Database Search


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

MMsINC code: MMs00919984

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

o1nc(cc1-c1cc(OC)c(OC)cc1)C(=O)NC(CC)C

InChI:

InChI=1/C16H20N2O4/c1-5-10(2)17-16(19)12-9-14(22-18-12)11-6-7-13(20-3)15(8-11)21-4/h6-10H,5H2,1-4H3,(H,17,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8418 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -3.68241	SlogP: 2.8871	Reactive groups: 0

Topological Properties
Globularity: 0.0366943	Sterimol/B1: 2.14663	Sterimol/B2: 4.54115	Sterimol/B3: 4.9399
Sterimol/B4: 5.45721	Sterimol/L: 18.0888

Surface and Volume Properties
Accessible surface: 582.485	Positive charged surface: 408.759	Negative charged surface: 173.725	Volume: 295.25
Hydrophobic surface: 452.592	Hydrophilic surface: 129.893

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