MMsINC Database Search


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MMsINC code: MMs00807026

Type: Ionized
Formula: C₁₆H₂₆NO₃+

SMILES:

O1CC[NH+](CC1)CCOc1ccccc1OC(CC)C

InChI:

InChI=1/C16H25NO3/c1-3-14(2)20-16-7-5-4-6-15(16)19-13-10-17-8-11-18-12-9-17/h4-7,14H,3,8-13H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1309 kcal/mol

Physical Properties
Molecular Weight: 280.388 g/mol	logS: -2.50681	SlogP: 1.1578	Reactive groups: 0

Topological Properties
Globularity: 0.457209	Sterimol/B1: 2.33532	Sterimol/B2: 3.29267	Sterimol/B3: 6.92581
Sterimol/B4: 7.22728	Sterimol/L: 12.1916

Surface and Volume Properties
Accessible surface: 495.58	Positive charged surface: 377.276	Negative charged surface: 118.305	Volume: 299.125
Hydrophobic surface: 425.503	Hydrophilic surface: 70.077

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00807025
CHEMBRIDGE-ZINC04869185