MMsINC Database Search


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MMsINC code: MMs00788008

Type: Ionized
Formula: C₁₉H₁₃N₂O₅-

SMILES:

O=C\1N(c2ccc(cc2)C)C(=O)NC(=O)/C/1=C\c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C19H14N2O5/c1-11-2-8-14(9-3-11)21-17(23)15(16(22)20-19(21)26)10-12-4-6-13(7-5-12)18(24)25/h2-10H,1H3,(H,24,25)(H,20,22,26)/p-1/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8794 kcal/mol

Physical Properties
Molecular Weight: 349.322 g/mol	logS: -5.23274	SlogP: 1.02492	Reactive groups: 0

Topological Properties
Globularity: 0.0408669	Sterimol/B1: 2.95426	Sterimol/B2: 3.09074	Sterimol/B3: 3.37306
Sterimol/B4: 8.95762	Sterimol/L: 15.6324

Surface and Volume Properties
Accessible surface: 569.398	Positive charged surface: 281.888	Negative charged surface: 287.51	Volume: 312.875
Hydrophobic surface: 346.267	Hydrophilic surface: 223.131

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00788007
CHEMBRIDGE-ZINC04808894