MMsINC Database Search


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

MMsINC code: MMs00297495

Type: Neutral
Formula: C₁₇H₂₀N₂O₅

SMILES:

O(C(=O)c1cnc2c(cc(cc2)C(OC)=O)c1NCC(O)C)CC

InChI:

InChI=1/C17H20N2O5/c1-4-24-17(22)13-9-18-14-6-5-11(16(21)23-3)7-12(14)15(13)19-8-10(2)20/h5-7,9-10,20H,4,8H2,1-3H3,(H,18,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.186 kcal/mol

Physical Properties
Molecular Weight: 332.356 g/mol	logS: -2.98522	SlogP: 1.9908	Reactive groups: 0

Topological Properties
Globularity: 0.035998	Sterimol/B1: 2.95519	Sterimol/B2: 3.11685	Sterimol/B3: 4.1989
Sterimol/B4: 8.11823	Sterimol/L: 18.1213

Surface and Volume Properties
Accessible surface: 593.739	Positive charged surface: 433.213	Negative charged surface: 156.064	Volume: 313.375
Hydrophobic surface: 415.812	Hydrophilic surface: 177.927

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.