MMsINC Database Search


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

MMsINC code: MMs03486653

Type: Neutral
Formula: C₁₂H₁₃ClFNO₂

SMILES:

Clc1cccc(F)c1\C=C/C(=O)NCCOC

InChI:

InChI=1/C12H13ClFNO2/c1-17-8-7-15-12(16)6-5-9-10(13)3-2-4-11(9)14/h2-6H,7-8H2,1H3,(H,15,16)/b6-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9101 kcal/mol

Physical Properties
Molecular Weight: 257.692 g/mol	logS: -3.20874	SlogP: 2.2549	Reactive groups: 0

Topological Properties
Globularity: 0.0801152	Sterimol/B1: 2.96867	Sterimol/B2: 3.70574	Sterimol/B3: 4.2516
Sterimol/B4: 4.57707	Sterimol/L: 14.1262

Surface and Volume Properties
Accessible surface: 476.018	Positive charged surface: 300.559	Negative charged surface: 175.459	Volume: 233.125
Hydrophobic surface: 440.151	Hydrophilic surface: 35.867

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.