MMsINC Database Search


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

MMsINC code: MMs02709145

Type: Neutral
Formula: C₁₁H₁₂ClNO

SMILES:

Clc1ccccc1\C=C\C(=O)NCC

InChI:

InChI=1/C11H12ClNO/c1-2-13-11(14)8-7-9-5-3-4-6-10(9)12/h3-8H,2H2,1H3,(H,13,14)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3356 kcal/mol

Physical Properties
Molecular Weight: 209.676 g/mol	logS: -3.09833	SlogP: 2.4893	Reactive groups: 0

Topological Properties
Globularity: 0.009108	Sterimol/B1: 2.37563	Sterimol/B2: 2.37749	Sterimol/B3: 3.47317
Sterimol/B4: 5.61143	Sterimol/L: 14.7513

Surface and Volume Properties
Accessible surface: 432.242	Positive charged surface: 226.767	Negative charged surface: 205.475	Volume: 205.5
Hydrophobic surface: 356.056	Hydrophilic surface: 76.186

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.