MMsINC Database Search


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

MMsINC code: MMs00897790

Type: Neutral
Formula: C₁₅H₁₈ClFN₂O₂

SMILES:

Clc1cc(N2CC(CC2=O)C(=O)NCCCC)ccc1F

InChI:

InChI=1/C15H18ClFN2O2/c1-2-3-6-18-15(21)10-7-14(20)19(9-10)11-4-5-13(17)12(16)8-11/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,18,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9707 kcal/mol

Physical Properties
Molecular Weight: 312.772 g/mol	logS: -3.51426	SlogP: 2.7483	Reactive groups: 0

Topological Properties
Globularity: 0.0842629	Sterimol/B1: 3.61741	Sterimol/B2: 4.01449	Sterimol/B3: 4.04482
Sterimol/B4: 5.11619	Sterimol/L: 17.2916

Surface and Volume Properties
Accessible surface: 550.975	Positive charged surface: 321.051	Negative charged surface: 229.924	Volume: 284.5
Hydrophobic surface: 456.054	Hydrophilic surface: 94.921

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

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.