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MMsINC code: MMs01676532

Type: Neutral
Formula: C₁₉H₁₆N₂O₅

SMILES:

O=C1N(C(=O)CC1Nc1ccc(cc1)C(O)=O)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C19H16N2O5/c1-11(22)13-3-2-4-15(9-13)21-17(23)10-16(18(21)24)20-14-7-5-12(6-8-14)19(25)26/h2-9,16,20H,10H2,1H3,(H,25,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.369 kcal/mol

Physical Properties
Molecular Weight: 352.346 g/mol	logS: -3.77152	SlogP: 2.3314	Reactive groups: 0

Topological Properties
Globularity: 0.0728593	Sterimol/B1: 2.5499	Sterimol/B2: 3.94205	Sterimol/B3: 4.12539
Sterimol/B4: 7.41755	Sterimol/L: 17.5183

Surface and Volume Properties
Accessible surface: 597.935	Positive charged surface: 325.62	Negative charged surface: 272.316	Volume: 318
Hydrophobic surface: 377.353	Hydrophilic surface: 220.582

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01676533
ENAMINE-ZINC06579835