MMsINC Database Search


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

MMsINC code: MMs00003243

Type: Ionized
Formula: C₁₆H₁₈NO₄+

SMILES:

Oc1cc(ccc1O)CC1[NH2+]CCc2c1cc(O)c(O)c2

InChI:

InChI=1/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7028 kcal/mol

Physical Properties
Molecular Weight: 288.323 g/mol	logS: -1.66643	SlogP: 1.00774	Reactive groups: 0

Topological Properties
Globularity: 0.0884101	Sterimol/B1: 2.34526	Sterimol/B2: 4.65153	Sterimol/B3: 4.96745
Sterimol/B4: 5.0185	Sterimol/L: 15.5781

Surface and Volume Properties
Accessible surface: 507.481	Positive charged surface: 336.924	Negative charged surface: 170.558	Volume: 270.75
Hydrophobic surface: 307.227	Hydrophilic surface: 200.254

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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:

MMs00003242
ACROSORGANICS-ZINC00056583