MMsINC Database Search


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

MMsINC code: MMs01368774

Type: Neutral
Formula: C₁₇H₂₀N₂O₅

SMILES:

o1nc(C)c(COC(=O)CNC(=O)c2ccc(OCC)cc2)c1C

InChI:

InChI=1/C17H20N2O5/c1-4-22-14-7-5-13(6-8-14)17(21)18-9-16(20)23-10-15-11(2)19-24-12(15)3/h5-8H,4,9-10H2,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7437 kcal/mol

Physical Properties
Molecular Weight: 332.356 g/mol	logS: -3.3578	SlogP: 2.42974	Reactive groups: 1

Topological Properties
Globularity: 0.0587621	Sterimol/B1: 2.55987	Sterimol/B2: 4.58023	Sterimol/B3: 4.62822
Sterimol/B4: 6.3956	Sterimol/L: 19.9177

Surface and Volume Properties
Accessible surface: 628.509	Positive charged surface: 380.199	Negative charged surface: 248.31	Volume: 313.25
Hydrophobic surface: 481.358	Hydrophilic surface: 147.151

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.