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MMsINC code: MMs00473370

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O=C1N(Cc2c1c(ccc2)C(=O)NC(C(O)=O)C)c1ccccc1

InChI:

InChI=1/C18H16N2O4/c1-11(18(23)24)19-16(21)14-9-5-6-12-10-20(17(22)15(12)14)13-7-3-2-4-8-13/h2-9,11H,10H2,1H3,(H,19,21)(H,23,24)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0832 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -3.84046	SlogP: 2.3163	Reactive groups: 0

Topological Properties
Globularity: 0.0256445	Sterimol/B1: 2.10789	Sterimol/B2: 3.43047	Sterimol/B3: 4.08561
Sterimol/B4: 7.77462	Sterimol/L: 16.9893

Surface and Volume Properties
Accessible surface: 559.206	Positive charged surface: 333.717	Negative charged surface: 225.49	Volume: 297.375
Hydrophobic surface: 392.503	Hydrophilic surface: 166.703

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00473371
AURORAFEINCHEMIE-ZINC05269351