MMsINC Database Search


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

MMsINC code: MMs00078521

Type: Neutral
Formula: C₁₀H₁₀ClNO

SMILES:

ClCC(=O)N1CCc2c1cccc2

InChI:

InChI=1/C10H10ClNO/c11-7-10(13)12-6-5-8-3-1-2-4-9(8)12/h1-4H,5-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.657 kcal/mol

Physical Properties
Molecular Weight: 195.649 g/mol	logS: -2.43013	SlogP: 1.81447	Reactive groups: 1

Topological Properties
Globularity: 0.047086	Sterimol/B1: 2.37953	Sterimol/B2: 2.38157	Sterimol/B3: 3.30749
Sterimol/B4: 5.50322	Sterimol/L: 11.4357

Surface and Volume Properties
Accessible surface: 377.504	Positive charged surface: 199.509	Negative charged surface: 177.996	Volume: 181.75
Hydrophobic surface: 268.158	Hydrophilic surface: 109.346

Pharmacophoric Properties
Hydrogen bond donors: 0	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.