MMsINC Database Search


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

MMsINC code: MMs00619751

Type: Neutral
Formula: C₁₈H₁₈ClNO

SMILES:

Clc1ccc(cc1)\C=C\C(=O)NC(Cc1ccccc1)C

InChI:

InChI=1/C18H18ClNO/c1-14(13-16-5-3-2-4-6-16)20-18(21)12-9-15-7-10-17(19)11-8-15/h2-12,14H,13H2,1H3,(H,20,21)/b12-9+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0131 kcal/mol

Physical Properties
Molecular Weight: 299.801 g/mol	logS: -4.9277	SlogP: 4.10057	Reactive groups: 0

Topological Properties
Globularity: 0.0918128	Sterimol/B1: 2.02398	Sterimol/B2: 3.20443	Sterimol/B3: 4.10157
Sterimol/B4: 8.8061	Sterimol/L: 16.0742

Surface and Volume Properties
Accessible surface: 578.476	Positive charged surface: 287.742	Negative charged surface: 290.734	Volume: 298.875
Hydrophobic surface: 523.555	Hydrophilic surface: 54.921

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.