MMsINC Database Search


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MMsINC code: MMs00431634

Type: Neutral
Formula: C₁₆H₁₈NO₂+

SMILES:

O(CC)c1cc(ccc1O)\C=C\c1[n+](cccc1)C

InChI:

InChI=1/C16H17NO2/c1-3-19-16-12-13(8-10-15(16)18)7-9-14-6-4-5-11-17(14)2/h4-12H,3H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0043 kcal/mol

Physical Properties
Molecular Weight: 256.325 g/mol	logS: -2.4122	SlogP: 3.145	Reactive groups: 0

Topological Properties
Globularity: 0.0102321	Sterimol/B1: 2.41615	Sterimol/B2: 2.45741	Sterimol/B3: 3.12137
Sterimol/B4: 7.18576	Sterimol/L: 15.4781

Surface and Volume Properties
Accessible surface: 523.002	Positive charged surface: 355.355	Negative charged surface: 167.647	Volume: 264.875
Hydrophobic surface: 400.997	Hydrophilic surface: 122.005

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

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Ions/Tautomers related molecules: no related molecules available.