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MMsINC code: MMs00848424

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

O(C)c1cc(-n2c3c(nc2C)cc(cc3)C(O)=O)ccc1

InChI:

InChI=1/C16H14N2O3/c1-10-17-14-8-11(16(19)20)6-7-15(14)18(10)12-4-3-5-13(9-12)21-2/h3-9H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8657 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -3.53452	SlogP: 3.04072	Reactive groups: 0

Topological Properties
Globularity: 0.0716578	Sterimol/B1: 2.37303	Sterimol/B2: 3.69259	Sterimol/B3: 3.83617
Sterimol/B4: 7.16641	Sterimol/L: 15.7523

Surface and Volume Properties
Accessible surface: 511.523	Positive charged surface: 315.142	Negative charged surface: 196.381	Volume: 265.875
Hydrophobic surface: 380.282	Hydrophilic surface: 131.241

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

MMs00848425
CHEMDIV-ZINC00266855