MMsINC Database Search


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MMsINC code: MMs03460858

Type: Ionized
Formula: C₁₅H₂₄NO₂+

SMILES:

OC1(CCCCC1C[NH+](C)C)c1cc(O)ccc1

InChI:

InChI=1/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3/p+1/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2876 kcal/mol

Physical Properties
Molecular Weight: 250.362 g/mol	logS: -2.01315	SlogP: 1.226	Reactive groups: 0

Topological Properties
Globularity: 0.296341	Sterimol/B1: 2.39222	Sterimol/B2: 2.85433	Sterimol/B3: 4.82286
Sterimol/B4: 6.89198	Sterimol/L: 12.1025

Surface and Volume Properties
Accessible surface: 468.577	Positive charged surface: 372.5	Negative charged surface: 96.0768	Volume: 268.625
Hydrophobic surface: 353.026	Hydrophilic surface: 115.551

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:

MMs03460857
PUBCHEM-ZINC05958019