MMsINC Database Search


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

MMsINC code: MMs02453609

Type: Neutral
Formula: C₁₆H₂₈N₂O₄

SMILES:

O(C(=O)C1N(CCC1)C(=O)CNC(=O)CCCC)C(C)(C)C

InChI:

InChI=1/C16H28N2O4/c1-5-6-9-13(19)17-11-14(20)18-10-7-8-12(18)15(21)22-16(2,3)4/h12H,5-11H2,1-4H3,(H,17,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3007 kcal/mol

Physical Properties
Molecular Weight: 312.41 g/mol	logS: -3.01144	SlogP: 1.6255	Reactive groups: 0

Topological Properties
Globularity: 0.0383184	Sterimol/B1: 3.18974	Sterimol/B2: 3.6984	Sterimol/B3: 4.33765
Sterimol/B4: 6.69331	Sterimol/L: 18.8405

Surface and Volume Properties
Accessible surface: 613.561	Positive charged surface: 458.168	Negative charged surface: 155.393	Volume: 320
Hydrophobic surface: 455.077	Hydrophilic surface: 158.484

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.