MMsINC Database Search


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MMsINC code: MMs03516990

Type: Ionized
Formula: C₁₇H₂₂NO₃+

SMILES:

O1CCOc2c1cc1c(CC(C[NH+]3CCCCC3)C1=O)c2

InChI:

InChI=1/C17H21NO3/c19-17-13(11-18-4-2-1-3-5-18)8-12-9-15-16(10-14(12)17)21-7-6-20-15/h9-10,13H,1-8,11H2/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9835 kcal/mol

Physical Properties
Molecular Weight: 288.367 g/mol	logS: -2.50739	SlogP: 0.88157	Reactive groups: 0

Topological Properties
Globularity: 0.0609665	Sterimol/B1: 3.00912	Sterimol/B2: 3.37294	Sterimol/B3: 3.77877
Sterimol/B4: 5.34191	Sterimol/L: 16.2846

Surface and Volume Properties
Accessible surface: 524.544	Positive charged surface: 419.844	Negative charged surface: 104.7	Volume: 284.625
Hydrophobic surface: 464.542	Hydrophilic surface: 60.002

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs03516989
PUBCHEM-ZINC06057322