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MMsINC code: MMs01309589

Type: Neutral
Formula: C₁₉H₁₇N₂O₃-

SMILES:

O(C)c1ccc(cc1)-c1nn(cc1CCC(=O)[O-])-c1ccccc1

InChI:

InChI=1/C19H18N2O3/c1-24-17-10-7-14(8-11-17)19-15(9-12-18(22)23)13-21(20-19)16-5-3-2-4-6-16/h2-8,10-11,13H,9,12H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7213 kcal/mol

Physical Properties
Molecular Weight: 321.356 g/mol	logS: -4.15759	SlogP: 2.23037	Reactive groups: 0

Topological Properties
Globularity: 0.0524639	Sterimol/B1: 2.89552	Sterimol/B2: 2.94946	Sterimol/B3: 4.04279
Sterimol/B4: 8.43843	Sterimol/L: 17.1351

Surface and Volume Properties
Accessible surface: 592.536	Positive charged surface: 337.686	Negative charged surface: 254.85	Volume: 313.25
Hydrophobic surface: 461.511	Hydrophilic surface: 131.025

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

MMs01309590
ENAMINE-ZINC03215457