MMsINC Database Search


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

MMsINC code: MMs00015061

Type: Neutral
Formula: C₁₃H₁₆N₂O₅

SMILES:

OC(=O)C(NC(=O)C(N)CC(O)=O)Cc1ccccc1

InChI:

InChI=1/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3167 kcal/mol

Physical Properties
Molecular Weight: 280.28 g/mol	logS: -1.15744	SlogP: -0.39953	Reactive groups: 0

Topological Properties
Globularity: 0.125211	Sterimol/B1: 2.45863	Sterimol/B2: 3.41692	Sterimol/B3: 3.79035
Sterimol/B4: 8.77421	Sterimol/L: 13.8911

Surface and Volume Properties
Accessible surface: 500.718	Positive charged surface: 292.985	Negative charged surface: 207.732	Volume: 252.75
Hydrophobic surface: 250.695	Hydrophilic surface: 250.023

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00015062
ACROSORGANICS-ZINC03645672