MMsINC Database Search


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

MMsINC code: MMs03522100

Type: Ionized
Formula: C₁₂H₁₇N₂O₂+

SMILES:

Oc1c(O)c(c2[nH]cc(c2c1C)CC[NH3+])C

InChI:

InChI=1/C12H16N2O2/c1-6-9-8(3-4-13)5-14-10(9)7(2)12(16)11(6)15/h5,14-16H,3-4,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9115 kcal/mol

Physical Properties
Molecular Weight: 221.28 g/mol	logS: -0.97382	SlogP: 0.98031	Reactive groups: 0

Topological Properties
Globularity: 0.0495355	Sterimol/B1: 2.49254	Sterimol/B2: 2.53581	Sterimol/B3: 3.18607
Sterimol/B4: 6.99064	Sterimol/L: 12.5297

Surface and Volume Properties
Accessible surface: 435.379	Positive charged surface: 315.202	Negative charged surface: 115.302	Volume: 219.5
Hydrophobic surface: 248.184	Hydrophilic surface: 187.195

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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:

MMs03522099
PUBCHEM-ZINC06069188