MMsINC Database Search


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

MMsINC code: MMs02078934

Type: Neutral
Formula: C₁₃H₁₇FN₂O₂

SMILES:

Fc1cc(NC(=O)C(=O)NCCCCC)ccc1

InChI:

InChI=1/C13H17FN2O2/c1-2-3-4-8-15-12(17)13(18)16-11-7-5-6-10(14)9-11/h5-7,9H,2-4,8H2,1H3,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8355 kcal/mol

Physical Properties
Molecular Weight: 252.289 g/mol	logS: -3.61394	SlogP: 2.0706	Reactive groups: 0

Topological Properties
Globularity: 0.0154126	Sterimol/B1: 2.79259	Sterimol/B2: 2.80538	Sterimol/B3: 3.83517
Sterimol/B4: 4.22743	Sterimol/L: 18.2876

Surface and Volume Properties
Accessible surface: 511.589	Positive charged surface: 328.923	Negative charged surface: 182.666	Volume: 244.375
Hydrophobic surface: 390.24	Hydrophilic surface: 121.349

Pharmacophoric Properties
Hydrogen bond donors: 2	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.