MMsINC Database Search


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MMsINC code: MMs02884566

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)=40.127 kcal/mol

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

Topological Properties
Globularity: 0.261654	Sterimol/B1: 2.09037	Sterimol/B2: 2.7368	Sterimol/B3: 5.0882
Sterimol/B4: 8.96104	Sterimol/L: 11.192

Surface and Volume Properties
Accessible surface: 485.104	Positive charged surface: 384.096	Negative charged surface: 101.008	Volume: 270.5
Hydrophobic surface: 365.591	Hydrophilic surface: 119.513

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:

MMs02884565
PUBCHEM-ZINC02243733