MMsINC Database Search


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

MMsINC code: MMs01895407

Type: Ionized
Formula: C₁₁H₁₂NO₄-

SMILES:

O=C([O-])C([NH2+]CC(=O)[O-])Cc1ccccc1

InChI:

InChI=1/C11H13NO4/c13-10(14)7-12-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4159 kcal/mol

Physical Properties
Molecular Weight: 222.22 g/mol	logS: -1.67504	SlogP: -3.33913	Reactive groups: 0

Topological Properties
Globularity: 0.202877	Sterimol/B1: 3.0378	Sterimol/B2: 3.56702	Sterimol/B3: 4.83395
Sterimol/B4: 5.56688	Sterimol/L: 11.5794

Surface and Volume Properties
Accessible surface: 407.554	Positive charged surface: 209.2	Negative charged surface: 198.354	Volume: 204.75
Hydrophobic surface: 229.501	Hydrophilic surface: 178.053

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

MMs01895406
IBS-ZINC04811774