MMsINC Database Search


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

MMsINC code: MMs00716858

Type: Neutral
Formula: C₁₂H₁₂NO₂+

SMILES:

Oc1c2[n+](cccc2ccc1)CC(=O)C

InChI:

InChI=1/C12H11NO2/c1-9(14)8-13-7-3-5-10-4-2-6-11(15)12(10)13/h2-7H,8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7888 kcal/mol

Physical Properties
Molecular Weight: 202.233 g/mol	logS: -1.8198	SlogP: 1.6883	Reactive groups: 1

Topological Properties
Globularity: 0.0691153	Sterimol/B1: 2.85459	Sterimol/B2: 3.42165	Sterimol/B3: 4.53627
Sterimol/B4: 5.4716	Sterimol/L: 11.3325

Surface and Volume Properties
Accessible surface: 388.476	Positive charged surface: 239.599	Negative charged surface: 143.742	Volume: 196
Hydrophobic surface: 316.208	Hydrophilic surface: 72.268

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.