MMsINC Database Search


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

MMsINC code: MMs01555865

Type: Neutral
Formula: C₂₂H₁₉NO₅

SMILES:

O(C)c1cc2c(cc1C(OCC(=O)Nc1ccccc1C(=O)C)=O)cccc2

InChI:

InChI=1/C22H19NO5/c1-14(24)17-9-5-6-10-19(17)23-21(25)13-28-22(26)18-11-15-7-3-4-8-16(15)12-20(18)27-2/h3-12H,13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.429 kcal/mol

Physical Properties
Molecular Weight: 377.396 g/mol	logS: -6.00357	SlogP: 3.8465	Reactive groups: 0

Topological Properties
Globularity: 0.0236352	Sterimol/B1: 2.53641	Sterimol/B2: 4.44996	Sterimol/B3: 4.57531
Sterimol/B4: 7.38979	Sterimol/L: 18.5141

Surface and Volume Properties
Accessible surface: 655.594	Positive charged surface: 399.54	Negative charged surface: 245.635	Volume: 354.5
Hydrophobic surface: 551.699	Hydrophilic surface: 103.895

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.