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MMsINC code: MMs02328592

Type: Ionized
Formula: C₁₅H₂₂NO₂+

SMILES:

O(C(=O)C([NH+]1CCCCC1)Cc1ccccc1)C

InChI:

InChI=1/C15H21NO2/c1-18-15(17)14(16-10-6-3-7-11-16)12-13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8864 kcal/mol

Physical Properties
Molecular Weight: 248.346 g/mol	logS: -2.45573	SlogP: 0.83947	Reactive groups: 0

Topological Properties
Globularity: 0.247952	Sterimol/B1: 2.54179	Sterimol/B2: 3.61673	Sterimol/B3: 3.83233
Sterimol/B4: 8.46691	Sterimol/L: 12.9936

Surface and Volume Properties
Accessible surface: 489.18	Positive charged surface: 370.973	Negative charged surface: 118.207	Volume: 268.25
Hydrophobic surface: 454.954	Hydrophilic surface: 34.226

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02328591
NCID-ZINC01698262