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AURORAFEINCHEMIE-ZINC04084036

MMsINC code: MMs00467651

Type: Ionized
Formula: C₁₈H₁₄N₂O₅-2

SMILES:

O=C([O-])c1ccccc1NC(=O)N1Cc2c(CC1C(=O)[O-])cccc2

InChI:

InChI=1/C18H16N2O5/c21-16(22)13-7-3-4-8-14(13)19-18(25)20-10-12-6-2-1-5-11(12)9-15(20)17(23)24/h1-8,15H,9-10H2,(H,19,25)(H,21,22)(H,23,24)/p-2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7988 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 338.319 g/mol	logS: -3.76011	SlogP: 0.02517	Reactive groups: 0

Topological Properties
Globularity: 0.0760974	Sterimol/B1: 2.28049	Sterimol/B2: 3.66575	Sterimol/B3: 5.05047
Sterimol/B4: 7.26159	Sterimol/L: 15.6438

Surface and Volume Properties
Accessible surface: 544.237	Positive charged surface: 270.146	Negative charged surface: 274.092	Volume: 299.875
Hydrophobic surface: 370.919	Hydrophilic surface: 173.318

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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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Parent related molecule:

MMs00467650
AURORAFEINCHEMIE-ZINC04084036