MMsINC Database Search


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

MMsINC code: MMs01725117

Type: Ionized
Formula: C₁₁H₁₈NO+

SMILES:

O(C)c1ccccc1CC([NH2+]C)C

InChI:

InChI=1/C11H17NO/c1-9(12-2)8-10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7427 kcal/mol

Physical Properties
Molecular Weight: 180.271 g/mol	logS: -1.54005	SlogP: 0.81937	Reactive groups: 0

Topological Properties
Globularity: 0.175603	Sterimol/B1: 2.94658	Sterimol/B2: 3.28998	Sterimol/B3: 4.15124
Sterimol/B4: 6.0788	Sterimol/L: 11.1968

Surface and Volume Properties
Accessible surface: 411.389	Positive charged surface: 321.406	Negative charged surface: 89.9831	Volume: 205.375
Hydrophobic surface: 356.605	Hydrophilic surface: 54.784

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01725116
FDA-ZINC00156836