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ENAMINE-ZINC01718790

MMsINC code: MMs01243614

Type: Ionized
Formula: C₁₀H₁₆NO+

SMILES:

O(CCCC[NH3+])c1ccccc1

InChI:

InChI=1/C10H15NO/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9853 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 166.244 g/mol	logS: -1.50577	SlogP: 1.0875	Reactive groups: 0

Topological Properties
Globularity: 0.0210011	Sterimol/B1: 2.3813	Sterimol/B2: 2.38585	Sterimol/B3: 3.5146
Sterimol/B4: 4.24816	Sterimol/L: 14.7495

Surface and Volume Properties
Accessible surface: 419.209	Positive charged surface: 314.159	Negative charged surface: 105.05	Volume: 183.875
Hydrophobic surface: 332.183	Hydrophilic surface: 87.026

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01243613
ENAMINE-ZINC01718790