MMsINC Database Search


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

MMsINC code: MMs03956587

Type: Neutral
Formula: C₁₆H₂₁FN₂O₃

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)CC(CC(O)=O)C)cc1

InChI:

InChI=1/C16H21FN2O3/c1-12(11-16(21)22)10-15(20)19-8-6-18(7-9-19)14-4-2-13(17)3-5-14/h2-5,12H,6-11H2,1H3,(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.43 kcal/mol

Physical Properties
Molecular Weight: 308.353 g/mol	logS: -2.29936	SlogP: 1.9752	Reactive groups: 0

Topological Properties
Globularity: 0.0601844	Sterimol/B1: 3.08059	Sterimol/B2: 3.14627	Sterimol/B3: 4.22741
Sterimol/B4: 4.96158	Sterimol/L: 18.0725

Surface and Volume Properties
Accessible surface: 545.522	Positive charged surface: 359.091	Negative charged surface: 186.43	Volume: 290.5
Hydrophobic surface: 398.423	Hydrophilic surface: 147.099

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03956588
VITASM-ZINC04682697