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MMsINC code: MMs00831972

Type: Neutral
Formula: C₁₉H₁₆N₂O₄

SMILES:

O(C(=O)c1cnc2c(cccc2)c1Nc1ccc(cc1)C(O)=O)CC

InChI:

InChI=1/C19H16N2O4/c1-2-25-19(24)15-11-20-16-6-4-3-5-14(16)17(15)21-13-9-7-12(8-10-13)18(22)23/h3-11H,2H2,1H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.463 kcal/mol

Physical Properties
Molecular Weight: 336.347 g/mol	logS: -4.27208	SlogP: 3.8533	Reactive groups: 0

Topological Properties
Globularity: 0.161214	Sterimol/B1: 3.60835	Sterimol/B2: 3.97068	Sterimol/B3: 4.61011
Sterimol/B4: 9.29524	Sterimol/L: 13.8634

Surface and Volume Properties
Accessible surface: 579.997	Positive charged surface: 366.84	Negative charged surface: 210.658	Volume: 310.375
Hydrophobic surface: 404.144	Hydrophilic surface: 175.853

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00831973
CHEMDIV-ZINC00090648