MMsINC Database Search


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MMsINC code: MMs02300252

Type: Neutral
Formula: C₁₅H₁₆NO₂+

SMILES:

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

InChI:

InChI=1/C15H16NO2/c1-13(17)18-15(14-8-4-2-5-9-14)12-16-10-6-3-7-11-16/h2-11,15H,12H2,1H3/q+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.404 kcal/mol

Physical Properties
Molecular Weight: 242.298 g/mol	logS: -2.17979	SlogP: 2.6404	Reactive groups: 0

Topological Properties
Globularity: 0.11609	Sterimol/B1: 2.18394	Sterimol/B2: 2.43356	Sterimol/B3: 4.23552
Sterimol/B4: 7.3371	Sterimol/L: 14.1591

Surface and Volume Properties
Accessible surface: 464.486	Positive charged surface: 298.583	Negative charged surface: 165.902	Volume: 248.75
Hydrophobic surface: 417.972	Hydrophilic surface: 46.514

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.