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MMsINC code: MMs03101557

Type: Ionized
Formula: C₁₅H₂₄NO₂+

SMILES:

OC1CCCCC1C([NH+](C)C)c1cc(O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8829 kcal/mol

Physical Properties
Molecular Weight: 250.362 g/mol	logS: -2.01315	SlogP: 1.2244	Reactive groups: 0

Topological Properties
Globularity: 0.259811	Sterimol/B1: 2.90768	Sterimol/B2: 2.97994	Sterimol/B3: 5.21604
Sterimol/B4: 6.71565	Sterimol/L: 12.3682

Surface and Volume Properties
Accessible surface: 479.187	Positive charged surface: 380.631	Negative charged surface: 98.5558	Volume: 270.75
Hydrophobic surface: 356.362	Hydrophilic surface: 122.825

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03101556
PUBCHEM-ZINC04212551