MMsINC Database Search


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

MMsINC code: MMs03023470

Type: Neutral
Formula: C₁₃H₁₆N₂O₅

SMILES:

O(C(=O)CCC(O)(C(=O)NC(=O)N)c1ccccc1)C

InChI:

InChI=1/C13H16N2O5/c1-20-10(16)7-8-13(19,11(17)15-12(14)18)9-5-3-2-4-6-9/h2-6,19H,7-8H2,1H3,(H3,14,15,17,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9355 kcal/mol

Physical Properties
Molecular Weight: 280.28 g/mol	logS: -2.15485	SlogP: 0.3338	Reactive groups: 1

Topological Properties
Globularity: 0.186371	Sterimol/B1: 2.73847	Sterimol/B2: 3.76459	Sterimol/B3: 4.60228
Sterimol/B4: 7.26295	Sterimol/L: 14.4668

Surface and Volume Properties
Accessible surface: 506.394	Positive charged surface: 325.192	Negative charged surface: 181.202	Volume: 254.625
Hydrophobic surface: 295.768	Hydrophilic surface: 210.626

Pharmacophoric Properties
Hydrogen bond donors: 3	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.