MMsINC Database Search


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

MMsINC code: MMs02256088

Type: Neutral
Formula: C₁₅H₁₆NO₂+

SMILES:

O(C)c1cc(ccc1O)\C=C\c1cc[n+](cc1)C

InChI:

InChI=1/C15H15NO2/c1-16-9-7-12(8-10-16)3-4-13-5-6-14(17)15(11-13)18-2/h3-11H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8333 kcal/mol

Physical Properties
Molecular Weight: 242.298 g/mol	logS: -2.55897	SlogP: 2.7549	Reactive groups: 0

Topological Properties
Globularity: 0.00692906	Sterimol/B1: 2.30779	Sterimol/B2: 2.50811	Sterimol/B3: 3.89991
Sterimol/B4: 5.37241	Sterimol/L: 15.6514

Surface and Volume Properties
Accessible surface: 499.686	Positive charged surface: 367.758	Negative charged surface: 131.927	Volume: 249.875
Hydrophobic surface: 382.824	Hydrophilic surface: 116.862

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.