MMsINC Database Search


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

MMsINC code: MMs00098427

Type: Neutral
Formula: C₁₆H₉ClN₂O₃

SMILES:

Clc1ccc(cc1C(OC)=O)-c1cocc1C=C(C#N)C#N

InChI:

InChI=1/C16H9ClN2O3/c1-21-16(20)13-5-11(2-3-15(13)17)14-9-22-8-12(14)4-10(6-18)7-19/h2-5,8-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9396 kcal/mol

Physical Properties
Molecular Weight: 312.712 g/mol	logS: -5.76964	SlogP: 3.81717	Reactive groups: 0

Topological Properties
Globularity: 0.0788159	Sterimol/B1: 3.24911	Sterimol/B2: 3.31546	Sterimol/B3: 4.25119
Sterimol/B4: 6.43695	Sterimol/L: 15.3331

Surface and Volume Properties
Accessible surface: 533.518	Positive charged surface: 252.123	Negative charged surface: 281.395	Volume: 276.625
Hydrophobic surface: 346.305	Hydrophilic surface: 187.213

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.