MMsINC Database Search


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

MMsINC code: MMs01644341

Type: Neutral
Formula: C₁₆H₁₈ClFN₂O₂

SMILES:

Clc1cc(F)ccc1CN1C(=O)C2(NC1=O)CCCCC2C

InChI:

InChI=1/C16H18ClFN2O2/c1-10-4-2-3-7-16(10)14(21)20(15(22)19-16)9-11-5-6-12(18)8-13(11)17/h5-6,8,10H,2-4,7,9H2,1H3,(H,19,22)/t10-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5662 kcal/mol

Physical Properties
Molecular Weight: 324.783 g/mol	logS: -4.50457	SlogP: 3.7462	Reactive groups: 0

Topological Properties
Globularity: 0.145029	Sterimol/B1: 2.56231	Sterimol/B2: 3.45981	Sterimol/B3: 5.02363
Sterimol/B4: 6.04484	Sterimol/L: 13.8162

Surface and Volume Properties
Accessible surface: 489.145	Positive charged surface: 284.83	Negative charged surface: 204.315	Volume: 285.5
Hydrophobic surface: 405.271	Hydrophilic surface: 83.874

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.