MMsINC Database Search


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

MMsINC code: MMs02398309

Type: Neutral
Formula: C₁₆H₁₅ClO

SMILES:

Clc1ccc(cc1)C\C=C/c1ccc(OC)cc1

InChI:

InChI=1/C16H15ClO/c1-18-16-11-7-14(8-12-16)4-2-3-13-5-9-15(17)10-6-13/h2,4-12H,3H2,1H3/b4-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5678 kcal/mol

Physical Properties
Molecular Weight: 258.748 g/mol	logS: -5.41865	SlogP: 4.60447	Reactive groups: 0

Topological Properties
Globularity: 0.0971525	Sterimol/B1: 3.32043	Sterimol/B2: 3.54806	Sterimol/B3: 4.33791
Sterimol/B4: 5.21047	Sterimol/L: 15.8314

Surface and Volume Properties
Accessible surface: 506.271	Positive charged surface: 280.262	Negative charged surface: 226.009	Volume: 254.75
Hydrophobic surface: 484.351	Hydrophilic surface: 21.92

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.