MMsINC Database Search


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

MMsINC code: MMs00490833

Type: Ionized
Formula: C₁₀H₁₀NO₄-

SMILES:

OC(=O)c1ccccc1N(CC(=O)[O-])C

InChI:

InChI=1/C10H11NO4/c1-11(6-9(12)13)8-5-3-2-4-7(8)10(14)15/h2-5H,6H2,1H3,(H,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.52 kcal/mol

Physical Properties
Molecular Weight: 208.193 g/mol	logS: -1.53798	SlogP: -0.4291	Reactive groups: 0

Topological Properties
Globularity: 0.190751	Sterimol/B1: 2.34243	Sterimol/B2: 3.20346	Sterimol/B3: 5.57773
Sterimol/B4: 6.2668	Sterimol/L: 11.4179

Surface and Volume Properties
Accessible surface: 390.717	Positive charged surface: 217.504	Negative charged surface: 173.214	Volume: 189
Hydrophobic surface: 225.932	Hydrophilic surface: 164.785

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00490832
CHEMBLOCK-ZINC00054565