MMsINC Database Search


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

MMsINC code: MMs03210923

Type: Ionized
Formula: C₁₃H₁₅N₂O₅-

SMILES:

O=C(NCC(=O)[O-])C(Cc1ccccc1)CC(=O)NO

InChI:

InChI=1/C13H16N2O5/c16-11(15-20)7-10(13(19)14-8-12(17)18)6-9-4-2-1-3-5-9/h1-5,10,20H,6-8H2,(H,14,19)(H,15,16)(H,17,18)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2677 kcal/mol

Physical Properties
Molecular Weight: 279.272 g/mol	logS: -1.56912	SlogP: -1.39313	Reactive groups: 0

Topological Properties
Globularity: 0.116783	Sterimol/B1: 2.0168	Sterimol/B2: 2.81602	Sterimol/B3: 5.56168
Sterimol/B4: 7.60837	Sterimol/L: 15.3546

Surface and Volume Properties
Accessible surface: 501.034	Positive charged surface: 269.966	Negative charged surface: 231.068	Volume: 253.875
Hydrophobic surface: 269.925	Hydrophilic surface: 231.109

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs03210922
PUBCHEM-ZINC05138919