MMsINC Database Search


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MMsINC code: MMs03416764

Type: Ionized
Formula: C₈H₂₀NO₂+

SMILES:

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

InChI:

InChI=1/C8H19NO2/c1-4-9(5-7(2)10)6-8(3)11/h7-8,10-11H,4-6H2,1-3H3/p+1/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4433 kcal/mol

Physical Properties
Molecular Weight: 162.253 g/mol	logS: -0.04059	SlogP: -1.3472	Reactive groups: 0

Topological Properties
Globularity: 0.154577	Sterimol/B1: 2.47175	Sterimol/B2: 2.56474	Sterimol/B3: 3.63493
Sterimol/B4: 6.67365	Sterimol/L: 11.5997

Surface and Volume Properties
Accessible surface: 391.898	Positive charged surface: 314.376	Negative charged surface: 77.5211	Volume: 185.375
Hydrophobic surface: 248.187	Hydrophilic surface: 143.711

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs03416763
PUBCHEM-ZINC05851047