MMsINC Database Search


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

MMsINC code: MMs02521747

Type: Ionized
Formula: C₁₂H₁₁ClNO₄-

SMILES:

Clc1cc(NC(=O)C2OCCC2)c(cc1)C(=O)[O-]

InChI:

InChI=1/C12H12ClNO4/c13-7-3-4-8(12(16)17)9(6-7)14-11(15)10-2-1-5-18-10/h3-4,6,10H,1-2,5H2,(H,14,15)(H,16,17)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1724 kcal/mol

Physical Properties
Molecular Weight: 268.676 g/mol	logS: -3.24613	SlogP: 0.821	Reactive groups: 0

Topological Properties
Globularity: 0.0535108	Sterimol/B1: 2.94578	Sterimol/B2: 3.35961	Sterimol/B3: 4.71362
Sterimol/B4: 5.78394	Sterimol/L: 13.3943

Surface and Volume Properties
Accessible surface: 454.095	Positive charged surface: 233.129	Negative charged surface: 220.967	Volume: 228.75
Hydrophobic surface: 332.196	Hydrophilic surface: 121.899

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs02521746
NIH-ZINC00467220