MMsINC Database Search


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MMsINC code: MMs02323488

Type: Ionized
Formula: C₁₅H₂₂NO₃+

SMILES:

O1C(C1C(OCC[NH+](CC)CC)=O)c1ccccc1

InChI:

InChI=1/C15H21NO3/c1-3-16(4-2)10-11-18-15(17)14-13(19-14)12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11H2,1-2H3/p+1/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5781 kcal/mol

Physical Properties
Molecular Weight: 264.345 g/mol	logS: -2.58601	SlogP: 0.6899	Reactive groups: 1

Topological Properties
Globularity: 0.198233	Sterimol/B1: 2.38705	Sterimol/B2: 4.65032	Sterimol/B3: 5.79694
Sterimol/B4: 6.08121	Sterimol/L: 13.5565

Surface and Volume Properties
Accessible surface: 519.289	Positive charged surface: 347.661	Negative charged surface: 171.628	Volume: 280.875
Hydrophobic surface: 402.375	Hydrophilic surface: 116.914

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02323487
NCID-ZINC01691395