MMsINC Database Search


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

MMsINC code: MMs03439481

Type: Neutral
Formula: C₁₃H₁₅ClFNO

SMILES:

Clc1cccc(F)c1\C=C\C(=O)NCC(C)C

InChI:

InChI=1/C13H15ClFNO/c1-9(2)8-16-13(17)7-6-10-11(14)4-3-5-12(10)15/h3-7,9H,8H2,1-2H3,(H,16,17)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9165 kcal/mol

Physical Properties
Molecular Weight: 255.72 g/mol	logS: -3.79685	SlogP: 3.2645	Reactive groups: 0

Topological Properties
Globularity: 0.0278692	Sterimol/B1: 2.59234	Sterimol/B2: 2.96981	Sterimol/B3: 3.13906
Sterimol/B4: 5.55526	Sterimol/L: 15.8608

Surface and Volume Properties
Accessible surface: 491.096	Positive charged surface: 269.487	Negative charged surface: 221.609	Volume: 241.5
Hydrophobic surface: 404.413	Hydrophilic surface: 86.683

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.