MMsINC Database Search


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

MMsINC code: MMs02253295

Type: Neutral
Formula: C₁₀H₉ClO₂

SMILES:

Clc1ccccc1C(OCC=C)=O

InChI:

InChI=1/C10H9ClO2/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h2-6H,1,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1238 kcal/mol

Physical Properties
Molecular Weight: 196.633 g/mol	logS: -2.99713	SlogP: 2.6828	Reactive groups: 0

Topological Properties
Globularity: 0.0203586	Sterimol/B1: 2.13668	Sterimol/B2: 3.06428	Sterimol/B3: 3.66304
Sterimol/B4: 5.38952	Sterimol/L: 13.1595

Surface and Volume Properties
Accessible surface: 400.909	Positive charged surface: 199.468	Negative charged surface: 201.442	Volume: 182.625
Hydrophobic surface: 309.24	Hydrophilic surface: 91.669

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.