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MMsINC code: MMs02252186

Type: Ionized
Formula: C₁₅H₂₂NO₂+

SMILES:

Oc1cc(ccc1)C(=O)CC[NH+]1CCC(CC1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1867 kcal/mol

Physical Properties
Molecular Weight: 248.346 g/mol	logS: -2.35263	SlogP: 1.2798	Reactive groups: 0

Topological Properties
Globularity: 0.036079	Sterimol/B1: 3.04892	Sterimol/B2: 3.55959	Sterimol/B3: 3.57621
Sterimol/B4: 4.72676	Sterimol/L: 16.8697

Surface and Volume Properties
Accessible surface: 508.035	Positive charged surface: 365.97	Negative charged surface: 142.065	Volume: 264.75
Hydrophobic surface: 386.934	Hydrophilic surface: 121.101

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

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:

MMs02252185
NCID-ZINC01598706