MMsINC Database Search


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

MMsINC code: MMs02862620

Type: Neutral
Formula: C₁₁H₁₈NO+

SMILES:

Oc1cc([N+](CC)(CC)C)ccc1

InChI:

InChI=1/C11H17NO/c1-4-12(3,5-2)10-7-6-8-11(13)9-10/h6-9H,4-5H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7229 kcal/mol

Physical Properties
Molecular Weight: 180.271 g/mol	logS: -1.47438	SlogP: 2.3691	Reactive groups: 0

Topological Properties
Globularity: 0.279678	Sterimol/B1: 3.26351	Sterimol/B2: 3.81443	Sterimol/B3: 4.08084
Sterimol/B4: 5.11208	Sterimol/L: 10.9334

Surface and Volume Properties
Accessible surface: 385.212	Positive charged surface: 272.302	Negative charged surface: 112.91	Volume: 196.125
Hydrophobic surface: 266.653	Hydrophilic surface: 118.559

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.