MMsINC Database Search


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

MMsINC code: MMs03176745

Type: Neutral
Formula: C₁₅H₂₀N₂O₅

SMILES:

O1C(CO)C(O)C(O)C1n1c2cc(C)c(cc2nc1OC)C

InChI:

InChI=1/C15H20N2O5/c1-7-4-9-10(5-8(7)2)17(15(16-9)21-3)14-13(20)12(19)11(6-18)22-14/h4-5,11-14,18-20H,6H2,1-3H3/t11-,12+,13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.914 kcal/mol

Physical Properties
Molecular Weight: 308.334 g/mol	logS: -2.86314	SlogP: 0.36874	Reactive groups: 0

Topological Properties
Globularity: 0.0565322	Sterimol/B1: 2.78229	Sterimol/B2: 4.02906	Sterimol/B3: 4.52579
Sterimol/B4: 5.39824	Sterimol/L: 14.6341

Surface and Volume Properties
Accessible surface: 517.309	Positive charged surface: 392.444	Negative charged surface: 124.865	Volume: 285.625
Hydrophobic surface: 364.46	Hydrophilic surface: 152.849

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.