MMsINC Database Search


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

MMsINC code: MMs01451867

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

o1cccc1CNC(=O)c1ccccc1OCCOc1ccccc1

InChI:

InChI=1/C20H19NO4/c22-20(21-15-17-9-6-12-23-17)18-10-4-5-11-19(18)25-14-13-24-16-7-2-1-3-8-16/h1-12H,13-15H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3446 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -4.94558	SlogP: 3.9338	Reactive groups: 0

Topological Properties
Globularity: 0.0500379	Sterimol/B1: 2.26599	Sterimol/B2: 3.34334	Sterimol/B3: 3.58582
Sterimol/B4: 9.72807	Sterimol/L: 17.3564

Surface and Volume Properties
Accessible surface: 637.873	Positive charged surface: 373.547	Negative charged surface: 264.326	Volume: 327.875
Hydrophobic surface: 578.229	Hydrophilic surface: 59.644

Pharmacophoric Properties
Hydrogen bond donors: 1	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.