MMsINC Database Search


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

MMsINC code: MMs00706469

Type: Neutral
Formula: C₁₃H₁₅FN₂O₂

SMILES:

Fc1ccc(cc1)CCNC(=O)C(=O)NC1CC1

InChI:

InChI=1/C13H15FN2O2/c14-10-3-1-9(2-4-10)7-8-15-12(17)13(18)16-11-5-6-11/h1-4,11H,5-8H2,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0235 kcal/mol

Physical Properties
Molecular Weight: 250.273 g/mol	logS: -2.61241	SlogP: 0.76297	Reactive groups: 0

Topological Properties
Globularity: 0.0416603	Sterimol/B1: 2.44327	Sterimol/B2: 3.23382	Sterimol/B3: 3.30058
Sterimol/B4: 4.82113	Sterimol/L: 17.3003

Surface and Volume Properties
Accessible surface: 504.658	Positive charged surface: 299.655	Negative charged surface: 205.003	Volume: 239.875
Hydrophobic surface: 354.53	Hydrophilic surface: 150.128

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.