MMsINC Database Search


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

MMsINC code: MMs00025769

Type: Ionized
Formula: C₁₂H₁₈NO+

SMILES:

O(Cc1ccccc1)C1CCCC1[NH3+]

InChI:

InChI=1/C12H17NO/c13-11-7-4-8-12(11)14-9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,13H2/p+1/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6415 kcal/mol

Physical Properties
Molecular Weight: 192.282 g/mol	logS: -1.9222	SlogP: 1.6326	Reactive groups: 0

Topological Properties
Globularity: 0.122304	Sterimol/B1: 3.50455	Sterimol/B2: 3.84315	Sterimol/B3: 4.16622
Sterimol/B4: 4.21145	Sterimol/L: 13.3083

Surface and Volume Properties
Accessible surface: 438.831	Positive charged surface: 325.554	Negative charged surface: 113.277	Volume: 211.125
Hydrophobic surface: 366.277	Hydrophilic surface: 72.554

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00025768
ALFAAESAR-ZINC05239764