MMsINC Database Search


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

MMsINC code: MMs01556708

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

O1CCN(CC1)c1ccc(NC(=O)C(OC(=O)c2ccccc2O)C)cc1

InChI:

InChI=1/C20H22N2O5/c1-14(27-20(25)17-4-2-3-5-18(17)23)19(24)21-15-6-8-16(9-7-15)22-10-12-26-13-11-22/h2-9,14,23H,10-13H2,1H3,(H,21,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.434 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -3.94719	SlogP: 2.4128	Reactive groups: 0

Topological Properties
Globularity: 0.0417073	Sterimol/B1: 2.27803	Sterimol/B2: 2.31973	Sterimol/B3: 5.35739
Sterimol/B4: 7.25503	Sterimol/L: 20.0032

Surface and Volume Properties
Accessible surface: 650.103	Positive charged surface: 435.955	Negative charged surface: 214.148	Volume: 348.875
Hydrophobic surface: 499.107	Hydrophilic surface: 150.996

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.