MMsINC Database Search


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

MMsINC code: MMs00484249

Type: Neutral
Formula: C₁₃H₁₆N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)NCC(=O)NC(C(O)=O)C

InChI:

InChI=1/C13H16N2O5/c1-9(12(17)18)15-11(16)7-14-13(19)20-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,19)(H,15,16)(H,17,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4763 kcal/mol

Physical Properties
Molecular Weight: 280.28 g/mol	logS: -2.10345	SlogP: 0.7685	Reactive groups: 0

Topological Properties
Globularity: 0.0438417	Sterimol/B1: 2.10406	Sterimol/B2: 2.94032	Sterimol/B3: 4.25296
Sterimol/B4: 5.18784	Sterimol/L: 18.5612

Surface and Volume Properties
Accessible surface: 547.809	Positive charged surface: 341.111	Negative charged surface: 206.699	Volume: 257.375
Hydrophobic surface: 315.43	Hydrophilic surface: 232.379

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

MMs00484250
BACHEM-ZINC02561183