MMsINC Database Search


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

MMsINC code: MMs00795536

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂

SMILES:

Clc1cc(C#N)c(OCC(=O)Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C16H13ClN2O2/c1-11-2-5-14(6-3-11)19-16(20)10-21-15-7-4-13(17)8-12(15)9-18/h2-8H,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7898 kcal/mol

Physical Properties
Molecular Weight: 300.745 g/mol	logS: -4.99083	SlogP: 3.5376	Reactive groups: 0

Topological Properties
Globularity: 0.0138826	Sterimol/B1: 2.64134	Sterimol/B2: 2.72832	Sterimol/B3: 4.6102
Sterimol/B4: 4.90245	Sterimol/L: 18.5104

Surface and Volume Properties
Accessible surface: 553.953	Positive charged surface: 279.476	Negative charged surface: 274.477	Volume: 279.75
Hydrophobic surface: 428.96	Hydrophilic surface: 124.993

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.