MMsINC Database Search


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

MMsINC code: MMs03103923

Type: Ionized
Formula: C₁₁H₁₆NO+

SMILES:

O(CC[NH3+])c1ccccc1CC=C

InChI:

InChI=1/C11H15NO/c1-2-5-10-6-3-4-7-11(10)13-9-8-12/h2-4,6-7H,1,5,8-9,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7514 kcal/mol

Physical Properties
Molecular Weight: 178.255 g/mol	logS: -2.26039	SlogP: 1.03577	Reactive groups: 0

Topological Properties
Globularity: 0.114774	Sterimol/B1: 2.097	Sterimol/B2: 2.4021	Sterimol/B3: 3.64295
Sterimol/B4: 8.48505	Sterimol/L: 10.8045

Surface and Volume Properties
Accessible surface: 421.658	Positive charged surface: 305.176	Negative charged surface: 116.482	Volume: 198.75
Hydrophobic surface: 299.522	Hydrophilic surface: 122.136

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

MMs03103922
PUBCHEM-ZINC04227442