MMsINC Database Search


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

MMsINC code: MMs02446054

Type: Neutral
Formula: C₁₄H₂₈N₂O₄

SMILES:

OC(=O)C(NCCNC(CCCC)C(O)=O)CCCC

InChI:

InChI=1/C14H28N2O4/c1-3-5-7-11(13(17)18)15-9-10-16-12(14(19)20)8-6-4-2/h11-12,15-16H,3-10H2,1-2H3,(H,17,18)(H,19,20)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1917 kcal/mol

Physical Properties
Molecular Weight: 288.388 g/mol	logS: -2.23494	SlogP: 1.4524	Reactive groups: 0

Topological Properties
Globularity: 0.0874623	Sterimol/B1: 2.02577	Sterimol/B2: 2.8448	Sterimol/B3: 5.056
Sterimol/B4: 8.28491	Sterimol/L: 15.0505

Surface and Volume Properties
Accessible surface: 608.84	Positive charged surface: 452.651	Negative charged surface: 156.189	Volume: 301.375
Hydrophobic surface: 369.891	Hydrophilic surface: 238.949

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02446055
NCID-ZINC05179656