MMsINC Database Search


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

MMsINC code: MMs00912944

Type: Ionized
Formula: C₁₃H₁₃NO₅-2

SMILES:

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

InChI:

InChI=1/C13H15NO5/c1-8(12(16)17)2-7-11(15)14-10-5-3-9(4-6-10)13(18)19/h3-6,8H,2,7H2,1H3,(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)=39.831 kcal/mol

Physical Properties
Molecular Weight: 263.249 g/mol	logS: -2.24049	SlogP: -0.8452	Reactive groups: 0

Topological Properties
Globularity: 0.0268978	Sterimol/B1: 2.47535	Sterimol/B2: 2.76945	Sterimol/B3: 4.25175
Sterimol/B4: 4.71759	Sterimol/L: 16.6025

Surface and Volume Properties
Accessible surface: 488.813	Positive charged surface: 242.502	Negative charged surface: 246.311	Volume: 238.625
Hydrophobic surface: 256.07	Hydrophilic surface: 232.743

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:

MMs00912943
CHEMDIV-ZINC03639723