MMsINC Database Search


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MMsINC code: MMs02304913

Type: Neutral
Formula: C₁₅H₁₆NO₃+

SMILES:

O(C)c1cc(ccc1OC)C(=O)C[n+]1ccccc1

InChI:

InChI=1/C15H16NO3/c1-18-14-7-6-12(10-15(14)19-2)13(17)11-16-8-4-3-5-9-16/h3-10H,11H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4805 kcal/mol

Physical Properties
Molecular Weight: 258.297 g/mol	logS: -2.19637	SlogP: 2.1406	Reactive groups: 0

Topological Properties
Globularity: 0.0575952	Sterimol/B1: 2.07088	Sterimol/B2: 3.62277	Sterimol/B3: 3.62284
Sterimol/B4: 7.43017	Sterimol/L: 16.0398

Surface and Volume Properties
Accessible surface: 504.704	Positive charged surface: 372.575	Negative charged surface: 132.129	Volume: 255.375
Hydrophobic surface: 431.536	Hydrophilic surface: 73.168

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.