MMsINC Database Search


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

MMsINC code: MMs00020121

Type: Neutral
Formula: C₈H₇Cl₂NO

SMILES:

Clc1cccc(Cl)c1CC(=O)N

InChI:

InChI=1/C8H7Cl2NO/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3H,4H2,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6249 kcal/mol

Physical Properties
Molecular Weight: 204.056 g/mol	logS: -3.16705	SlogP: 2.02117	Reactive groups: 0

Topological Properties
Globularity: 0.0942453	Sterimol/B1: 3.05409	Sterimol/B2: 3.10556	Sterimol/B3: 4.74535
Sterimol/B4: 4.74535	Sterimol/L: 10.801

Surface and Volume Properties
Accessible surface: 361.229	Positive charged surface: 154.375	Negative charged surface: 206.854	Volume: 168.25
Hydrophobic surface: 264.081	Hydrophilic surface: 97.148

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.