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MMsINC code: MMs00098024

Type: Neutral
Formula: C₁₄H₁₂NO₂+

SMILES:

OC(=O)c1ccc[n+](c1)C(=C)c1ccccc1

InChI:

InChI=1/C14H11NO2/c1-11(12-6-3-2-4-7-12)15-9-5-8-13(10-15)14(16)17/h2-10H,1H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1716 kcal/mol

Physical Properties
Molecular Weight: 226.255 g/mol	logS: -2.29544	SlogP: 2.00859	Reactive groups: 0

Topological Properties
Globularity: 0.132645	Sterimol/B1: 2.097	Sterimol/B2: 2.6188	Sterimol/B3: 5.31444
Sterimol/B4: 5.90009	Sterimol/L: 13.6354

Surface and Volume Properties
Accessible surface: 444.417	Positive charged surface: 256.642	Negative charged surface: 187.775	Volume: 222.5
Hydrophobic surface: 298.808	Hydrophilic surface: 145.609

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00098025
ASINEX-ZINC00244045