MMsINC Database Search


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

MMsINC code: MMs01310078

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(c1cc(ccc1)C(=O)Nc1ccccc1C(OCC)=O)c1ccccc1

InChI:

InChI=1/C22H19NO4/c1-2-26-22(25)19-13-6-7-14-20(19)23-21(24)16-9-8-12-18(15-16)27-17-10-4-3-5-11-17/h3-15H,2H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.907 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -5.84652	SlogP: 4.9079	Reactive groups: 0

Topological Properties
Globularity: 0.113388	Sterimol/B1: 2.56732	Sterimol/B2: 3.79854	Sterimol/B3: 5.83661
Sterimol/B4: 9.0279	Sterimol/L: 18.1375

Surface and Volume Properties
Accessible surface: 650.279	Positive charged surface: 382.92	Negative charged surface: 267.359	Volume: 347.25
Hydrophobic surface: 570.49	Hydrophilic surface: 79.789

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.