MMsINC Database Search


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

ALFAAESAR-ZINC01691706

MMsINC code: MMs00021899

Type: Ionized
Formula: C₆H₃ClNO₂-

SMILES:

Clc1cc(cnc1)C(=O)[O-]

InChI:

InChI=1/C6H4ClNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8255 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 156.548 g/mol	logS: -1.09088	SlogP: 0.0985	Reactive groups: 0

Topological Properties
Globularity: 2.19202e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09751	Sterimol/B3: 2.86996
Sterimol/B4: 4.61856	Sterimol/L: 9.69477

Surface and Volume Properties
Accessible surface: 299.317	Positive charged surface: 123.842	Negative charged surface: 175.475	Volume: 126.5
Hydrophobic surface: 190.779	Hydrophilic surface: 108.538

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00021898
ALFAAESAR-ZINC01691706