MMsINC Database Search


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

MMsINC code: MMs01706915

Type: Neutral
Formula: C₁₆H₁₈N₂O₅

SMILES:

o1nc(cc1C(OCC(=O)N(Cc1ccccc1OC)C)=O)C

InChI:

InChI=1/C16H18N2O5/c1-11-8-14(23-17-11)16(20)22-10-15(19)18(2)9-12-6-4-5-7-13(12)21-3/h4-8H,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0627 kcal/mol

Physical Properties
Molecular Weight: 318.329 g/mol	logS: -2.76413	SlogP: 2.07342	Reactive groups: 0

Topological Properties
Globularity: 0.0551052	Sterimol/B1: 3.01786	Sterimol/B2: 4.61651	Sterimol/B3: 4.85112
Sterimol/B4: 5.10288	Sterimol/L: 17.9174

Surface and Volume Properties
Accessible surface: 579.712	Positive charged surface: 381.546	Negative charged surface: 198.166	Volume: 297.5
Hydrophobic surface: 469.659	Hydrophilic surface: 110.053

Pharmacophoric Properties
Hydrogen bond donors: 0	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.