MMsINC Database Search


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

MMsINC code: MMs00778073

Type: Neutral
Formula: C₁₉H₁₄ClNO₂

SMILES:

Clc1ccc(NC(=O)\C(=C/c2occc2)\c2ccccc2)cc1

InChI:

InChI=1/C19H14ClNO2/c20-15-8-10-16(11-9-15)21-19(22)18(13-17-7-4-12-23-17)14-5-2-1-3-6-14/h1-13H,(H,21,22)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.417 kcal/mol

Physical Properties
Molecular Weight: 323.779 g/mol	logS: -6.12404	SlogP: 5.1123	Reactive groups: 0

Topological Properties
Globularity: 0.0510835	Sterimol/B1: 2.47936	Sterimol/B2: 3.30821	Sterimol/B3: 3.57345
Sterimol/B4: 8.31943	Sterimol/L: 17.0614

Surface and Volume Properties
Accessible surface: 556.773	Positive charged surface: 266.356	Negative charged surface: 290.417	Volume: 303.25
Hydrophobic surface: 525.518	Hydrophilic surface: 31.255

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.