MMsINC Database Search


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

MMsINC code: MMs00928653

Type: Neutral
Formula: C₁₉H₁₈ClNO₂

SMILES:

Clc1ccccc1-n1c2c(cc(OCC)cc2)c(C(=O)C)c1C

InChI:

InChI=1/C19H18ClNO2/c1-4-23-14-9-10-17-15(11-14)19(13(3)22)12(2)21(17)18-8-6-5-7-16(18)20/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6661 kcal/mol

Physical Properties
Molecular Weight: 327.811 g/mol	logS: -5.13019	SlogP: 5.19362	Reactive groups: 0

Topological Properties
Globularity: 0.0821605	Sterimol/B1: 3.6495	Sterimol/B2: 4.00655	Sterimol/B3: 4.66436
Sterimol/B4: 7.69625	Sterimol/L: 14.9227

Surface and Volume Properties
Accessible surface: 574.124	Positive charged surface: 315.587	Negative charged surface: 254.521	Volume: 314.875
Hydrophobic surface: 507.443	Hydrophilic surface: 66.681

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.