MMsINC Database Search


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

MMsINC code: MMs01820104

Type: Neutral
Formula: C₂₀H₁₅ClO

SMILES:

Cl\C(=C(/c1ccc(O)cc1)\c1ccccc1)\c1ccccc1

InChI:

InChI=1/C20H15ClO/c21-20(17-9-5-2-6-10-17)19(15-7-3-1-4-8-15)16-11-13-18(22)14-12-16/h1-14,22H/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8822 kcal/mol

Physical Properties
Molecular Weight: 306.792 g/mol	logS: -5.87853	SlogP: 5.36489	Reactive groups: 0

Topological Properties
Globularity: 0.177308	Sterimol/B1: 3.47747	Sterimol/B2: 3.50706	Sterimol/B3: 4.75841
Sterimol/B4: 6.84085	Sterimol/L: 14.265

Surface and Volume Properties
Accessible surface: 536.037	Positive charged surface: 289.161	Negative charged surface: 246.876	Volume: 301.625
Hydrophobic surface: 484.383	Hydrophilic surface: 51.654

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.