MMsINC Database Search


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

MMsINC code: MMs00505567

Type: Neutral
Formula: C₁₉H₁₆ClNO

SMILES:

Clc1ccccc1Cn1cc(c2c1cccc2)C(=O)C1CC1

InChI:

InChI=1/C19H16ClNO/c20-17-7-3-1-5-14(17)11-21-12-16(19(22)13-9-10-13)15-6-2-4-8-18(15)21/h1-8,12-13H,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2801 kcal/mol

Physical Properties
Molecular Weight: 309.796 g/mol	logS: -4.68475	SlogP: 5.2021	Reactive groups: 0

Topological Properties
Globularity: 0.108248	Sterimol/B1: 2.71822	Sterimol/B2: 4.47283	Sterimol/B3: 4.61905
Sterimol/B4: 7.20646	Sterimol/L: 13.8542

Surface and Volume Properties
Accessible surface: 535.831	Positive charged surface: 271.019	Negative charged surface: 259.981	Volume: 299.5
Hydrophobic surface: 449.663	Hydrophilic surface: 86.168

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.