MMsINC Database Search


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

MMsINC code: MMs02768773

Type: Neutral
Formula: C₉H₇Cl₂NO

SMILES:

Clc1cc(Cl)ccc1\C=C\C(=O)N

InChI:

InChI=1/C9H7Cl2NO/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H2,12,13)/b4-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6507 kcal/mol

Physical Properties
Molecular Weight: 216.067 g/mol	logS: -3.6114	SlogP: 2.4919	Reactive groups: 1

Topological Properties
Globularity: 1.1984e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09862	Sterimol/B3: 2.54029
Sterimol/B4: 6.46431	Sterimol/L: 13.3545

Surface and Volume Properties
Accessible surface: 387.634	Positive charged surface: 143.272	Negative charged surface: 244.362	Volume: 183
Hydrophobic surface: 277.903	Hydrophilic surface: 109.731

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