MMsINC Database Search


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MMsINC code: MMs00708407

Type: Ionized
Formula: C₁₆H₁₀N₂O₈-2

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1cc(cc(c1)C(=O)[O-])C(=O)[O
-]

InChI:

InChI=1/C16H12N2O8/c1-26-13-3-2-8(7-12(13)18(24)25)14(19)17-11-5-9(15(20)21)4-10(6-11)16(22)23/h2-7H,1H3,(H,17,19)(H,20,21)(H,22,23)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5123 kcal/mol

Physical Properties
Molecular Weight: 358.262 g/mol	logS: -4.65518	SlogP: -0.4173	Reactive groups: 0

Topological Properties
Globularity: 0.0250796	Sterimol/B1: 2.5615	Sterimol/B2: 3.9775	Sterimol/B3: 4.38031
Sterimol/B4: 6.64734	Sterimol/L: 16.9398

Surface and Volume Properties
Accessible surface: 572.844	Positive charged surface: 241.38	Negative charged surface: 331.464	Volume: 292.5
Hydrophobic surface: 266.193	Hydrophilic surface: 306.651

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:

MMs00708406
CHEMBRIDGE-ZINC02368284