MMsINC Database Search


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

MMsINC code: MMs00482189

Type: Neutral
Formula: C₁₃H₁₆N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)NC(CCC(O)=O)C(=O)N

InChI:

InChI=1/C13H16N2O5/c14-12(18)10(6-7-11(16)17)15-13(19)20-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,18)(H,15,19)(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.472 kcal/mol

Physical Properties
Molecular Weight: 280.28 g/mol	logS: -1.96592	SlogP: 0.8979	Reactive groups: 0

Topological Properties
Globularity: 0.0522491	Sterimol/B1: 2.51956	Sterimol/B2: 4.15669	Sterimol/B3: 4.71922
Sterimol/B4: 5.91526	Sterimol/L: 15.2506

Surface and Volume Properties
Accessible surface: 536.714	Positive charged surface: 320.495	Negative charged surface: 216.22	Volume: 254.75
Hydrophobic surface: 285.644	Hydrophilic surface: 251.07

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00482190
BACHEM-ZINC01569470