MMsINC Database Search


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MMsINC code: MMs00022097

Type: Ionized
Formula: C₇H₁₇N₂O₂+

SMILES:

O(C(=O)C(N)CCCC[NH3+])C

InChI:

InChI=1/C7H16N2O2/c1-11-7(10)6(9)4-2-3-5-8/h6H,2-5,8-9H2,1H3/p+1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0354 kcal/mol

Physical Properties
Molecular Weight: 161.225 g/mol	logS: 0.03765	SlogP: -1.1011	Reactive groups: 0

Topological Properties
Globularity: 0.0478586	Sterimol/B1: 2.50381	Sterimol/B2: 2.71285	Sterimol/B3: 2.8215
Sterimol/B4: 5.87658	Sterimol/L: 13.2857

Surface and Volume Properties
Accessible surface: 403.108	Positive charged surface: 352.77	Negative charged surface: 50.3383	Volume: 172.625
Hydrophobic surface: 229.159	Hydrophilic surface: 173.949

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:

MMs00022096
ALFAAESAR-ZINC01730675