MMsINC Database Search


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MMsINC code: MMs03295572

Type: Neutral
Formula: C₁₇H₁₄NO₂+

SMILES:

Oc1ccc(cc1C=O)C[n+]1c2c(cccc2)ccc1

InChI:

InChI=1/C17H13NO2/c19-12-15-10-13(7-8-17(15)20)11-18-9-3-5-14-4-1-2-6-16(14)18/h1-10,12H,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.001 kcal/mol

Physical Properties
Molecular Weight: 264.304 g/mol	logS: -3.2551	SlogP: 2.9601	Reactive groups: 1

Topological Properties
Globularity: 0.126171	Sterimol/B1: 2.55949	Sterimol/B2: 2.8723	Sterimol/B3: 4.19001
Sterimol/B4: 7.20572	Sterimol/L: 12.7445

Surface and Volume Properties
Accessible surface: 474.725	Positive charged surface: 290.098	Negative charged surface: 179.349	Volume: 258.75
Hydrophobic surface: 348.306	Hydrophilic surface: 126.419

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.