MMsINC Database Search


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MMsINC code: MMs03231662

Type: Neutral
Formula: C₁₆H₁₆NO₂+

SMILES:

O(C(=O)c1ccccc1)C([n+]1ccccc1)C(C)=C

InChI:

InChI=1/C16H16NO2/c1-13(2)15(17-11-7-4-8-12-17)19-16(18)14-9-5-3-6-10-14/h3-12,15H,1H2,2H3/q+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.512 kcal/mol

Physical Properties
Molecular Weight: 254.309 g/mol	logS: -2.56634	SlogP: 3.0013	Reactive groups: 0

Topological Properties
Globularity: 0.144262	Sterimol/B1: 2.1001	Sterimol/B2: 3.86384	Sterimol/B3: 5.61565
Sterimol/B4: 5.93551	Sterimol/L: 14.0271

Surface and Volume Properties
Accessible surface: 501.171	Positive charged surface: 287.833	Negative charged surface: 213.338	Volume: 261.25
Hydrophobic surface: 423.128	Hydrophilic surface: 78.043

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.