MMsINC Database Search


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

MMsINC code: MMs00839713

Type: Ionized
Formula: C₁₃H₁₃NO₅-2

SMILES:

O=C([O-])c1ccc(NC(=O)CC(CC(=O)[O-])C)cc1

InChI:

InChI=1/C13H15NO5/c1-8(7-12(16)17)6-11(15)14-10-4-2-9(3-5-10)13(18)19/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)(H,18,19)/p-2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9968 kcal/mol

Physical Properties
Molecular Weight: 263.249 g/mol	logS: -2.55394	SlogP: -0.8452	Reactive groups: 0

Topological Properties
Globularity: 0.0342734	Sterimol/B1: 2.31527	Sterimol/B2: 2.7302	Sterimol/B3: 4.31595
Sterimol/B4: 4.86566	Sterimol/L: 17.1834

Surface and Volume Properties
Accessible surface: 486.991	Positive charged surface: 235.761	Negative charged surface: 251.23	Volume: 238.25
Hydrophobic surface: 251.173	Hydrophilic surface: 235.818

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs00839712
CHEMDIV-ZINC00206524