MMsINC Database Search


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

MMsINC code: MMs00020023

Type: Neutral
Formula: C₇H₆ClNO₂

SMILES:

Clc1cc(C(=O)N)c(O)cc1

InChI:

InChI=1/C7H6ClNO2/c8-4-1-2-6(10)5(3-4)7(9)11/h1-3,10H,(H2,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9305 kcal/mol

Physical Properties
Molecular Weight: 171.583 g/mol	logS: -2.00934	SlogP: 1.1445	Reactive groups: 0

Topological Properties
Globularity: 0.00843161	Sterimol/B1: 2.19139	Sterimol/B2: 2.20581	Sterimol/B3: 4.60554
Sterimol/B4: 4.7301	Sterimol/L: 9.86194

Surface and Volume Properties
Accessible surface: 323.684	Positive charged surface: 154.148	Negative charged surface: 169.535	Volume: 142.25
Hydrophobic surface: 185.698	Hydrophilic surface: 137.986

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.