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MMsINC code: MMs00184319

Type: Neutral
Formula: C₂₁H₁₆N₂O₆

SMILES:

O(c1cc(NC(=O)c2ccccc2C(O)=O)cc([N+](=O)[O-])c1)c1cc(ccc1)C

InChI:

InChI=1/C21H16N2O6/c1-13-5-4-6-16(9-13)29-17-11-14(10-15(12-17)23(27)28)22-20(24)18-7-2-3-8-19(18)21(25)26/h2-12H,1H3,(H,22,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.956 kcal/mol

Physical Properties
Molecular Weight: 392.367 g/mol	logS: -6.37113	SlogP: 4.64602	Reactive groups: 0

Topological Properties
Globularity: 0.0842875	Sterimol/B1: 3.1552	Sterimol/B2: 3.64559	Sterimol/B3: 4.81154
Sterimol/B4: 8.23419	Sterimol/L: 17.8063

Surface and Volume Properties
Accessible surface: 648.788	Positive charged surface: 329.249	Negative charged surface: 319.539	Volume: 346.375
Hydrophobic surface: 456.187	Hydrophilic surface: 192.601

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

MMs00184320
ASINEX-ZINC00828318