MMsINC Database Search


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

MMsINC code: MMs01621405

Type: Neutral
Formula: C₁₆H₂₃NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)NC(CC)C

InChI:

InChI=1/C16H23NO4/c1-6-11(2)17-15(18)8-7-12-9-13(19-3)16(21-5)14(10-12)20-4/h7-11H,6H2,1-5H3,(H,17,18)/b8-7+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.045 kcal/mol

Physical Properties
Molecular Weight: 293.363 g/mol	logS: -3.04416	SlogP: 2.6403	Reactive groups: 0

Topological Properties
Globularity: 0.0538062	Sterimol/B1: 2.16567	Sterimol/B2: 4.96155	Sterimol/B3: 5.44432
Sterimol/B4: 6.14993	Sterimol/L: 16.6022

Surface and Volume Properties
Accessible surface: 591.185	Positive charged surface: 454.856	Negative charged surface: 136.329	Volume: 297.875
Hydrophobic surface: 490.267	Hydrophilic surface: 100.918

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.