MMsINC Database Search


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

MMsINC code: MMs02032168

Type: Neutral
Formula: C₁₆H₂₂N₂O₄

SMILES:

O1CCN(CC1)C(CC(=O)Nc1cccc(C)c1C)C(O)=O

InChI:

InChI=1/C16H22N2O4/c1-11-4-3-5-13(12(11)2)17-15(19)10-14(16(20)21)18-6-8-22-9-7-18/h3-5,14H,6-10H2,1-2H3,(H,17,19)(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.611 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -2.28849	SlogP: 1.41744	Reactive groups: 0

Topological Properties
Globularity: 0.140181	Sterimol/B1: 3.88899	Sterimol/B2: 4.1614	Sterimol/B3: 5.03341
Sterimol/B4: 5.16083	Sterimol/L: 14.4968

Surface and Volume Properties
Accessible surface: 543.783	Positive charged surface: 388.117	Negative charged surface: 155.666	Volume: 293.625
Hydrophobic surface: 432.064	Hydrophilic surface: 111.719

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.