MMsINC Database Search


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

MMsINC code: MMs03274534

Type: Ionized
Formula: C₁₆H₂₄NO₄+

SMILES:

O(CC(O)C[NH2+]C(C)C)c1ccccc1\C=C/C(OC)=O

InChI:

InChI=1/C16H23NO4/c1-12(2)17-10-14(18)11-21-15-7-5-4-6-13(15)8-9-16(19)20-3/h4-9,12,14,17-18H,10-11H2,1-3H3/p+1/b9-8-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3879 kcal/mol

Physical Properties
Molecular Weight: 294.371 g/mol	logS: -2.51724	SlogP: 0.5843	Reactive groups: 0

Topological Properties
Globularity: 0.0644372	Sterimol/B1: 3.6394	Sterimol/B2: 3.88662	Sterimol/B3: 4.87868
Sterimol/B4: 6.38838	Sterimol/L: 16.2815

Surface and Volume Properties
Accessible surface: 596.889	Positive charged surface: 443.83	Negative charged surface: 153.059	Volume: 304.5
Hydrophobic surface: 478.086	Hydrophilic surface: 118.803

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs03274533
PUBCHEM-ZINC05455675