MMsINC Database Search


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

MMsINC code: MMs00598918

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)Nc1cc(OC)ccc1

InChI:

InChI=1/C18H21NO4/c1-4-22-16-10-9-13(11-17(16)23-5-2)18(20)19-14-7-6-8-15(12-14)21-3/h6-12H,4-5H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6693 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -4.16043	SlogP: 3.7449	Reactive groups: 0

Topological Properties
Globularity: 0.0231565	Sterimol/B1: 2.41001	Sterimol/B2: 2.49927	Sterimol/B3: 3.42891
Sterimol/B4: 8.63208	Sterimol/L: 17.6449

Surface and Volume Properties
Accessible surface: 612.65	Positive charged surface: 426.407	Negative charged surface: 186.243	Volume: 311.5
Hydrophobic surface: 507.77	Hydrophilic surface: 104.88

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.