MMsINC Database Search


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

MMsINC code: MMs02443041

Type: Neutral
Formula: C₁₁H₁₁ClO

SMILES:

Clc1ccc(cc1)\C=C/C(=O)CC

InChI:

InChI=1/C11H11ClO/c1-2-11(13)8-5-9-3-6-10(12)7-4-9/h3-8H,2H2,1H3/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2726 kcal/mol

Physical Properties
Molecular Weight: 194.661 g/mol	logS: -3.13903	SlogP: 3.3323	Reactive groups: 1

Topological Properties
Globularity: 0.0930825	Sterimol/B1: 2.51966	Sterimol/B2: 3.20636	Sterimol/B3: 3.57534
Sterimol/B4: 5.79773	Sterimol/L: 12.0001

Surface and Volume Properties
Accessible surface: 399.559	Positive charged surface: 211.914	Negative charged surface: 187.646	Volume: 188.5
Hydrophobic surface: 366.19	Hydrophilic surface: 33.369

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.