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MMsINC code: MMs01533209

Type: Neutral
Formula: C₁₉H₁₅N₂O₃-

SMILES:

O(C)c1ccccc1-c1nn(cc1\C=C\C(=O)[O-])-c1ccccc1

InChI:

InChI=1/C19H16N2O3/c1-24-17-10-6-5-9-16(17)19-14(11-12-18(22)23)13-21(20-19)15-7-3-2-4-8-15/h2-13H,1H3,(H,22,23)/p-1/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4822 kcal/mol

Physical Properties
Molecular Weight: 319.34 g/mol	logS: -4.72002	SlogP: 2.311	Reactive groups: 0

Topological Properties
Globularity: 0.0763885	Sterimol/B1: 2.19285	Sterimol/B2: 5.15497	Sterimol/B3: 6.18678
Sterimol/B4: 6.5416	Sterimol/L: 14.5098

Surface and Volume Properties
Accessible surface: 561.97	Positive charged surface: 285.948	Negative charged surface: 276.022	Volume: 311.5
Hydrophobic surface: 430.579	Hydrophilic surface: 131.391

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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

MMs01533210
ENAMINE-ZINC04200448