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MMsINC code: MMs02583217

Type: Ionized
Formula: C₁₈H₁₂N₂O₄-2

SMILES:

O=C([O-])c1c2nc(cc(Nc3ccc(cc3)C(=O)[O-])c2ccc1)C

InChI:

InChI=1/C18H14N2O4/c1-10-9-15(20-12-7-5-11(6-8-12)17(21)22)13-3-2-4-14(18(23)24)16(13)19-10/h2-9H,1H3,(H,19,20)(H,21,22)(H,23,24)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.427 kcal/mol

Physical Properties
Molecular Weight: 320.304 g/mol	logS: -4.36683	SlogP: 1.01382	Reactive groups: 0

Topological Properties
Globularity: 0.053324	Sterimol/B1: 1.969	Sterimol/B2: 2.72817	Sterimol/B3: 3.87135
Sterimol/B4: 8.72306	Sterimol/L: 16.5406

Surface and Volume Properties
Accessible surface: 555.114	Positive charged surface: 252.593	Negative charged surface: 296.946	Volume: 290.375
Hydrophobic surface: 357.525	Hydrophilic surface: 197.589

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

MMs02583216
OTAVA-ZINC04226608