MMsINC Database Search


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

MMsINC code: MMs03774505

Type: Ionized
Formula: C₇H₄ClN₂O₃-

SMILES:

ClN=Nc1cc(O)c(cc1)C(=O)[O-]

InChI:

InChI=1/C7H5ClN2O3/c8-10-9-4-1-2-5(7(12)13)6(11)3-4/h1-3,11H,(H,12,13)/p-1/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.13337 kcal/mol

Physical Properties
Molecular Weight: 199.573 g/mol	logS: -2.19892	SlogP: 0.9932	Reactive groups: 0

Topological Properties
Globularity: 0.0174139	Sterimol/B1: 2.17688	Sterimol/B2: 2.64333	Sterimol/B3: 2.94956
Sterimol/B4: 5.13634	Sterimol/L: 12.4081

Surface and Volume Properties
Accessible surface: 353.991	Positive charged surface: 190.607	Negative charged surface: 163.383	Volume: 153
Hydrophobic surface: 237.904	Hydrophilic surface: 116.087

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03774504
PUBCHEM-ZINC06505394