MMsINC Database Search


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

MMsINC code: MMs02709465

Type: Neutral
Formula: C₁₈H₁₆ClNO₂

SMILES:

Clc1ccc(cc1)/C(=C/c1cc(OCC)c(OC)cc1)/C#N

InChI:

InChI=1/C18H16ClNO2/c1-3-22-18-11-13(4-9-17(18)21-2)10-15(12-20)14-5-7-16(19)8-6-14/h4-11H,3H2,1-2H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5269 kcal/mol

Physical Properties
Molecular Weight: 313.784 g/mol	logS: -5.18138	SlogP: 4.81148	Reactive groups: 0

Topological Properties
Globularity: 0.0587468	Sterimol/B1: 2.54226	Sterimol/B2: 3.79033	Sterimol/B3: 3.80363
Sterimol/B4: 8.3137	Sterimol/L: 16.8073

Surface and Volume Properties
Accessible surface: 582.56	Positive charged surface: 335.75	Negative charged surface: 246.81	Volume: 301.5
Hydrophobic surface: 490.384	Hydrophilic surface: 92.176

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.