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MMsINC code: MMs00351647

Type: Neutral
Formula: C₁₄H₁₄NO₂+

SMILES:

OC(=O)C([n+]1cc(ccc1)-c1ccccc1)C

InChI:

InChI=1/C14H13NO2/c1-11(14(16)17)15-9-5-8-13(10-15)12-6-3-2-4-7-12/h2-11H,1H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3499 kcal/mol

Physical Properties
Molecular Weight: 228.271 g/mol	logS: -2.74579	SlogP: 2.3822	Reactive groups: 0

Topological Properties
Globularity: 0.067583	Sterimol/B1: 2.36205	Sterimol/B2: 3.83938	Sterimol/B3: 5.04917
Sterimol/B4: 5.45533	Sterimol/L: 13.71

Surface and Volume Properties
Accessible surface: 449.416	Positive charged surface: 255.831	Negative charged surface: 183.016	Volume: 227.25
Hydrophobic surface: 327.647	Hydrophilic surface: 121.769

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00351648
ASINEX-ZINC04552594