MMsINC Database Search


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

MMsINC code: MMs01616552

Type: Neutral
Formula: C₁₇H₁₅ClFNO

SMILES:

Clc1cc(ccc1)\C=C\C(=O)NCCc1ccc(F)cc1

InChI:

InChI=1/C17H15ClFNO/c18-15-3-1-2-14(12-15)6-9-17(21)20-11-10-13-4-7-16(19)8-5-13/h1-9,12H,10-11H2,(H,20,21)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5907 kcal/mol

Physical Properties
Molecular Weight: 303.764 g/mol	logS: -4.89547	SlogP: 3.85117	Reactive groups: 0

Topological Properties
Globularity: 0.0322701	Sterimol/B1: 3.01544	Sterimol/B2: 3.61733	Sterimol/B3: 3.62167
Sterimol/B4: 6.01388	Sterimol/L: 19.074

Surface and Volume Properties
Accessible surface: 566.095	Positive charged surface: 263.169	Negative charged surface: 302.926	Volume: 285.25
Hydrophobic surface: 515.253	Hydrophilic surface: 50.842

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.