MMsINC Database Search


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

MMsINC code: MMs01716151

Type: Neutral
Formula: C₂₃H₂₂N₂O₅

SMILES:

O(C)c1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)c1ccc(cc1)CO

InChI:

InChI=1/C23H22N2O5/c1-29-20-13-19(25-23(28)17-10-8-15(14-26)9-11-17)21(30-2)12-18(20)24-22(27)16-6-4-3-5-7-16/h3-13,26H,14H2,1-2H3,(H,24,27)(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.309 kcal/mol

Physical Properties
Molecular Weight: 406.438 g/mol	logS: -5.19664	SlogP: 3.9671	Reactive groups: 0

Topological Properties
Globularity: 0.018207	Sterimol/B1: 2.43289	Sterimol/B2: 2.65084	Sterimol/B3: 3.34883
Sterimol/B4: 9.68239	Sterimol/L: 22.203

Surface and Volume Properties
Accessible surface: 694.343	Positive charged surface: 469.202	Negative charged surface: 225.141	Volume: 383.375
Hydrophobic surface: 559.325	Hydrophilic surface: 135.018

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.