MMsINC Database Search


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

MMsINC code: MMs03355723

Type: Neutral
Formula: C₁₆H₂₃NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)NCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0526 kcal/mol

Physical Properties
Molecular Weight: 293.363 g/mol	logS: -3.23217	SlogP: 2.6419	Reactive groups: 0

Topological Properties
Globularity: 0.0162696	Sterimol/B1: 2.77603	Sterimol/B2: 2.88932	Sterimol/B3: 5.33243
Sterimol/B4: 5.70917	Sterimol/L: 19.0397

Surface and Volume Properties
Accessible surface: 603.938	Positive charged surface: 477.275	Negative charged surface: 126.663	Volume: 298.375
Hydrophobic surface: 507.407	Hydrophilic surface: 96.531

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.