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MMsINC code: MMs00838657

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(C)c1ccc(cc1)CNC(=O)Cc1c2c([nH]c1C(O)=O)cccc2

InChI:

InChI=1/C19H18N2O4/c1-25-13-8-6-12(7-9-13)11-20-17(22)10-15-14-4-2-3-5-16(14)21-18(15)19(23)24/h2-9,21H,10-11H2,1H3,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9177 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.82298	SlogP: 2.99997	Reactive groups: 0

Topological Properties
Globularity: 0.0280263	Sterimol/B1: 2.55725	Sterimol/B2: 3.94596	Sterimol/B3: 5.54187
Sterimol/B4: 5.94726	Sterimol/L: 18.786

Surface and Volume Properties
Accessible surface: 611.714	Positive charged surface: 389.444	Negative charged surface: 218.449	Volume: 316.375
Hydrophobic surface: 444.356	Hydrophilic surface: 167.358

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00838658
CHEMDIV-ZINC00201608