MMsINC Database Search


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MMsINC code: MMs00733625

Type: Ionized
Formula: C₁₆H₂₆NO₃+

SMILES:

O1CC[NH+](CC1)CCCCCOc1cc(OC)ccc1

InChI:

InChI=1/C16H25NO3/c1-18-15-6-5-7-16(14-15)20-11-4-2-3-8-17-9-12-19-13-10-17/h5-7,14H,2-4,8-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7932 kcal/mol

Physical Properties
Molecular Weight: 280.388 g/mol	logS: -2.25593	SlogP: 1.1594	Reactive groups: 0

Topological Properties
Globularity: 0.0194381	Sterimol/B1: 2.51776	Sterimol/B2: 2.88526	Sterimol/B3: 3.56759
Sterimol/B4: 5.54574	Sterimol/L: 20.0666

Surface and Volume Properties
Accessible surface: 586.806	Positive charged surface: 488.119	Negative charged surface: 98.6871	Volume: 301.625
Hydrophobic surface: 536.142	Hydrophilic surface: 50.664

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

search links for this molecule:

Parent related molecule:

MMs00733624
CHEMBRIDGE-ZINC02880613