MMsINC Database Search


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MMsINC code: MMs03224466

Type: Neutral
Formula: C₁₆H₁₆NO₂+

SMILES:

O(C)c1ccc(cc1)\C=C\C(=O)c1ccc[n+](c1)C

InChI:

InChI=1/C16H16NO2/c1-17-11-3-4-14(12-17)16(18)10-7-13-5-8-15(19-2)9-6-13/h3-12H,1-2H3/q+1/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9403 kcal/mol

Physical Properties
Molecular Weight: 254.309 g/mol	logS: -2.62537	SlogP: 2.775	Reactive groups: 1

Topological Properties
Globularity: 0.00473225	Sterimol/B1: 2.37729	Sterimol/B2: 2.5132	Sterimol/B3: 4.33497
Sterimol/B4: 4.86319	Sterimol/L: 17.3525

Surface and Volume Properties
Accessible surface: 512.577	Positive charged surface: 353.404	Negative charged surface: 159.173	Volume: 261.625
Hydrophobic surface: 410.338	Hydrophilic surface: 102.239

Pharmacophoric Properties
Hydrogen bond donors: 0	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.