MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00404524

Type: Ionized
Formula: C₁₆H₂₄NO₃+

SMILES:

O(C)c1cc(ccc1OC)C(=O)CC[NH+]1CCCCC1

InChI:

InChI=1/C16H23NO3/c1-19-15-7-6-13(12-16(15)20-2)14(18)8-11-17-9-4-3-5-10-17/h6-7,12H,3-5,8-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4015 kcal/mol

Physical Properties
Molecular Weight: 278.372 g/mol	logS: -2.30012	SlogP: 1.3454	Reactive groups: 0

Topological Properties
Globularity: 0.0312162	Sterimol/B1: 2.02429	Sterimol/B2: 3.04922	Sterimol/B3: 3.54304
Sterimol/B4: 7.36999	Sterimol/L: 16.8052

Surface and Volume Properties
Accessible surface: 558.329	Positive charged surface: 459.867	Negative charged surface: 98.4617	Volume: 289.5
Hydrophobic surface: 491.31	Hydrophilic surface: 67.019

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:

MMs00404523
ASINEX-ZINC04917931