MMsINC Database Search


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

MMsINC code: MMs00112004

Type: Ionized
Formula: C₁₀H₁₆NO+

SMILES:

O(CC)c1ccc(cc1)C([NH3+])C

InChI:

InChI=1/C10H15NO/c1-3-12-10-6-4-9(5-7-10)8(2)11/h4-8H,3,11H2,1-2H3/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8643 kcal/mol

Physical Properties
Molecular Weight: 166.244 g/mol	logS: -1.73021	SlogP: 1.4837	Reactive groups: 0

Topological Properties
Globularity: 0.0678149	Sterimol/B1: 3.14692	Sterimol/B2: 3.25624	Sterimol/B3: 3.5349
Sterimol/B4: 4.08808	Sterimol/L: 13.3146

Surface and Volume Properties
Accessible surface: 405.331	Positive charged surface: 301.398	Negative charged surface: 103.933	Volume: 184
Hydrophobic surface: 294.133	Hydrophilic surface: 111.198

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:

MMs00112003
ASINEX-ZINC00295641