MMsINC Database Search


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MMsINC code: MMs00454250

Type: Neutral
Formula: C₁₅H₁₀N₂O₈

SMILES:

O(C(=O)CC(Oc1ccc([N+](=O)[O-])cc1)=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H10N2O8/c18-14(24-12-5-1-10(2-6-12)16(20)21)9-15(19)25-13-7-3-11(4-8-13)17(22)23/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.348 kcal/mol

Physical Properties
Molecular Weight: 346.251 g/mol	logS: -5.33392	SlogP: 2.4041	Reactive groups: 0

Topological Properties
Globularity: 0.064903	Sterimol/B1: 2.40603	Sterimol/B2: 3.4948	Sterimol/B3: 4.76896
Sterimol/B4: 4.82006	Sterimol/L: 18.7493

Surface and Volume Properties
Accessible surface: 562.403	Positive charged surface: 232.752	Negative charged surface: 329.651	Volume: 277.875
Hydrophobic surface: 336.349	Hydrophilic surface: 226.054

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.