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MMsINC code: MMs00828572

Type: Ionized
Formula: C₁₅H₂₄NO₂+

SMILES:

O(CC[NH+]1CCCCC1)c1ccccc1OCC

InChI:

InChI=1/C15H23NO2/c1-2-17-14-8-4-5-9-15(14)18-13-12-16-10-6-3-7-11-16/h4-5,8-9H,2-3,6-7,10-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3311 kcal/mol

Physical Properties
Molecular Weight: 250.362 g/mol	logS: -2.4405	SlogP: 1.5329	Reactive groups: 0

Topological Properties
Globularity: 0.17404	Sterimol/B1: 2.44637	Sterimol/B2: 2.56912	Sterimol/B3: 5.30487
Sterimol/B4: 8.00873	Sterimol/L: 12.7016

Surface and Volume Properties
Accessible surface: 482.565	Positive charged surface: 368.934	Negative charged surface: 113.632	Volume: 272.625
Hydrophobic surface: 438.588	Hydrophilic surface: 43.977

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00828571
CHEMBRIDGE-ZINC05024319