MMsINC Database Search


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

MMsINC code: MMs00536885

Type: Neutral
Formula: C₁₈H₂₃NO₄

SMILES:

O1C(=O)C(=NC1=C)Cc1cc(OC)c(OCCCCCC)cc1

InChI:

InChI=1/C18H23NO4/c1-4-5-6-7-10-22-16-9-8-14(12-17(16)21-3)11-15-18(20)23-13(2)19-15/h8-9,12H,2,4-7,10-11H2,1,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7505 kcal/mol

Physical Properties
Molecular Weight: 317.385 g/mol	logS: -5.51639	SlogP: 3.66577	Reactive groups: 1

Topological Properties
Globularity: 0.0676224	Sterimol/B1: 4.03565	Sterimol/B2: 4.14959	Sterimol/B3: 4.4124
Sterimol/B4: 6.55601	Sterimol/L: 19.4066

Surface and Volume Properties
Accessible surface: 638.707	Positive charged surface: 458.365	Negative charged surface: 180.341	Volume: 318.625
Hydrophobic surface: 469.737	Hydrophilic surface: 168.97

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00536887
CHEMBLOCK-ZINC03117634