MMsINC Database Search


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

MMsINC code: MMs01365078

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

Oc1ccc(cc1)C(OCC(=O)NC1CCCCCC1)=O

InChI:

InChI=1/C16H21NO4/c18-14-9-7-12(8-10-14)16(20)21-11-15(19)17-13-5-3-1-2-4-6-13/h7-10,13,18H,1-6,11H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.874 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -3.56359	SlogP: 2.388	Reactive groups: 0

Topological Properties
Globularity: 0.0329571	Sterimol/B1: 3.08932	Sterimol/B2: 3.2213	Sterimol/B3: 3.65369
Sterimol/B4: 5.22978	Sterimol/L: 17.8713

Surface and Volume Properties
Accessible surface: 553.443	Positive charged surface: 375.082	Negative charged surface: 178.361	Volume: 282.75
Hydrophobic surface: 423.936	Hydrophilic surface: 129.507

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.