MMsINC Database Search


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

MMsINC code: MMs01710344

Type: Neutral
Formula: C₂₃H₂₃NO₃

SMILES:

O(CC)c1ccccc1C(=O)NC(c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C23H23NO3/c1-3-27-21-12-8-7-11-20(21)23(25)24-22(17-9-5-4-6-10-17)18-13-15-19(26-2)16-14-18/h4-16,22H,3H2,1-2H3,(H,24,25)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.78 kcal/mol

Physical Properties
Molecular Weight: 361.441 g/mol	logS: -5.49478	SlogP: 4.7088	Reactive groups: 0

Topological Properties
Globularity: 0.142867	Sterimol/B1: 2.76083	Sterimol/B2: 5.5848	Sterimol/B3: 6.75031
Sterimol/B4: 6.83214	Sterimol/L: 17.492

Surface and Volume Properties
Accessible surface: 664.614	Positive charged surface: 424.936	Negative charged surface: 239.678	Volume: 366.125
Hydrophobic surface: 606.252	Hydrophilic surface: 58.362

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.