MMsINC Database Search


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MMsINC code: MMs02283400

Type: Ionized
Formula: C₇H₁₈NO₂+

SMILES:

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

InChI:

InChI=1/C7H17NO2/c1-6(9)4-8(3)5-7(2)10/h6-7,9-10H,4-5H2,1-3H3/p+1/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7772 kcal/mol

Physical Properties
Molecular Weight: 148.226 g/mol	logS: 0.28662	SlogP: -1.7373	Reactive groups: 0

Topological Properties
Globularity: 0.175573	Sterimol/B1: 2.42453	Sterimol/B2: 2.62805	Sterimol/B3: 3.69804
Sterimol/B4: 5.522	Sterimol/L: 10.9643

Surface and Volume Properties
Accessible surface: 369.883	Positive charged surface: 311.415	Negative charged surface: 58.4677	Volume: 166.375
Hydrophobic surface: 230.992	Hydrophilic surface: 138.891

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:

MMs02283399
NCID-ZINC01641417