MMsINC Database Search


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

MMsINC code: MMs01744169

Type: Neutral
Formula: C₁₁H₁₈NO+

SMILES:

Oc1ccc(cc1)CC[N+](C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.881 kcal/mol

Physical Properties
Molecular Weight: 180.271 g/mol	logS: -0.82547	SlogP: 1.64087	Reactive groups: 0

Topological Properties
Globularity: 0.0988082	Sterimol/B1: 2.38834	Sterimol/B2: 2.42426	Sterimol/B3: 4.08731
Sterimol/B4: 4.81992	Sterimol/L: 13.0011

Surface and Volume Properties
Accessible surface: 406.989	Positive charged surface: 317.562	Negative charged surface: 89.4275	Volume: 200.25
Hydrophobic surface: 298.827	Hydrophilic surface: 108.162

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Ions/Tautomers related molecules: no related molecules available.