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MMsINC code: MMs00184320

Type: Ionized
Formula: C₂₁H₁₅N₂O₆-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.079 kcal/mol

Physical Properties
Molecular Weight: 391.359 g/mol	logS: -6.63158	SlogP: 3.31132	Reactive groups: 0

Topological Properties
Globularity: 0.0493935	Sterimol/B1: 3.07675	Sterimol/B2: 3.78644	Sterimol/B3: 5.36646
Sterimol/B4: 7.18793	Sterimol/L: 19.3165

Surface and Volume Properties
Accessible surface: 638.23	Positive charged surface: 294.156	Negative charged surface: 344.074	Volume: 347.75
Hydrophobic surface: 456.474	Hydrophilic surface: 181.756

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00184319
ASINEX-ZINC00828318