MMsINC Database Search


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

MMsINC code: MMs03521042

Type: Neutral
Formula: C₈H₁₉N₂O₂+

SMILES:

OC(=O)C(N)CCC[N+](C)(C)C

InChI:

InChI=1/C8H18N2O2/c1-10(2,3)6-4-5-7(9)8(11)12/h7H,4-6,9H2,1-3H3/p+1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1786 kcal/mol

Physical Properties
Molecular Weight: 175.252 g/mol	logS: 0.55121	SlogP: -0.1153	Reactive groups: 0

Topological Properties
Globularity: 0.124482	Sterimol/B1: 2.37571	Sterimol/B2: 3.16813	Sterimol/B3: 3.57206
Sterimol/B4: 4.65289	Sterimol/L: 12.345

Surface and Volume Properties
Accessible surface: 395.799	Positive charged surface: 328.461	Negative charged surface: 67.3382	Volume: 185
Hydrophobic surface: 194.765	Hydrophilic surface: 201.034

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.