MMsINC Database Search


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

MMsINC code: MMs01877788

Type: Ionized
Formula: C₁₁H₁₂NO₄-

SMILES:

O=C([O-])C([NH3+])C(CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C11H13NO4/c12-10(11(15)16)8(6-9(13)14)7-4-2-1-3-5-7/h1-5,8,10H,6,12H2,(H,13,14)(H,15,16)/p-1/t8-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.72246 kcal/mol

Physical Properties
Molecular Weight: 222.22 g/mol	logS: -1.35594	SlogP: -2.7294	Reactive groups: 0

Topological Properties
Globularity: 0.206311	Sterimol/B1: 3.59158	Sterimol/B2: 3.82635	Sterimol/B3: 4.71529
Sterimol/B4: 5.08736	Sterimol/L: 11.3359

Surface and Volume Properties
Accessible surface: 404.484	Positive charged surface: 217.495	Negative charged surface: 186.989	Volume: 200.125
Hydrophobic surface: 209.599	Hydrophilic surface: 194.885

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
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:

Parent related molecule:

MMs01877787
IBS-ZINC04060815