MMsINC Database Search


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MMsINC code: MMs00828282

Type: Ionized
Formula: C₁₄H₂₂NO₃+

SMILES:

O1CC[NH+](CC1)CCOc1ccccc1OCC

InChI:

InChI=1/C14H21NO3/c1-2-17-13-5-3-4-6-14(13)18-12-9-15-7-10-16-11-8-15/h3-6H,2,7-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0687 kcal/mol

Physical Properties
Molecular Weight: 252.334 g/mol	logS: -1.97783	SlogP: 0.3792	Reactive groups: 0

Topological Properties
Globularity: 0.345905	Sterimol/B1: 2.46773	Sterimol/B2: 2.5707	Sterimol/B3: 6.1145
Sterimol/B4: 7.53103	Sterimol/L: 12.1478

Surface and Volume Properties
Accessible surface: 463.001	Positive charged surface: 363.41	Negative charged surface: 99.5903	Volume: 264.625
Hydrophobic surface: 401.967	Hydrophilic surface: 61.034

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:

MMs00828281
CHEMBRIDGE-ZINC05023455