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MMsINC code: MMs00718865

Type: Ionized
Formula: C₁₄H₂₄NO₃+

SMILES:

O(CCCC[NH+](C)C)c1c(OC)cccc1OC

InChI:

InChI=1/C14H23NO3/c1-15(2)10-5-6-11-18-14-12(16-3)8-7-9-13(14)17-4/h7-9H,5-6,10-11H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4464 kcal/mol

Physical Properties
Molecular Weight: 254.35 g/mol	logS: -1.81306	SlogP: 1.0073	Reactive groups: 0

Topological Properties
Globularity: 0.0488113	Sterimol/B1: 2.12944	Sterimol/B2: 4.13755	Sterimol/B3: 4.86499
Sterimol/B4: 6.8769	Sterimol/L: 15.8112

Surface and Volume Properties
Accessible surface: 548.969	Positive charged surface: 484.42	Negative charged surface: 64.5493	Volume: 276
Hydrophobic surface: 477.974	Hydrophilic surface: 70.995

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00718864
CHEMBRIDGE-ZINC02821766