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MMsINC code: MMs03389261

Type: Ionized
Formula: C₁₄H₂₄NO₂+

SMILES:

O(CC[NH+](CC)CC)c1ccccc1OCC

InChI:

InChI=1/C14H23NO2/c1-4-15(5-2)11-12-17-14-10-8-7-9-13(14)16-6-3/h7-10H,4-6,11-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1942 kcal/mol

Physical Properties
Molecular Weight: 238.351 g/mol	logS: -2.34077	SlogP: 1.3888	Reactive groups: 0

Topological Properties
Globularity: 0.172596	Sterimol/B1: 2.5372	Sterimol/B2: 3.72206	Sterimol/B3: 5.54527
Sterimol/B4: 6.92673	Sterimol/L: 12.5425

Surface and Volume Properties
Accessible surface: 473.65	Positive charged surface: 346.579	Negative charged surface: 127.071	Volume: 266
Hydrophobic surface: 397.052	Hydrophilic surface: 76.598

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:

MMs03389260
PUBCHEM-ZINC05794644