MMsINC Database Search


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

MMsINC code: MMs03414886

Type: Ionized
Formula: C₉H₂₂NO₂+

SMILES:

O(C(CO)C)CC[NH+](CC)CC

InChI:

InChI=1/C9H21NO2/c1-4-10(5-2)6-7-12-9(3)8-11/h9,11H,4-8H2,1-3H3/p+1/t9-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3792 kcal/mol

Physical Properties
Molecular Weight: 176.28 g/mol	logS: -0.38577	SlogP: -0.6915	Reactive groups: 0

Topological Properties
Globularity: 0.206683	Sterimol/B1: 2.1776	Sterimol/B2: 2.89022	Sterimol/B3: 4.34513
Sterimol/B4: 5.96873	Sterimol/L: 11.3749

Surface and Volume Properties
Accessible surface: 413.921	Positive charged surface: 332.751	Negative charged surface: 81.1696	Volume: 204.75
Hydrophobic surface: 304.198	Hydrophilic surface: 109.723

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

Parent related molecule:

MMs03414885
PUBCHEM-ZINC05847935