MMsINC Database Search


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MMsINC code: MMs01083149

Type: Neutral
Formula: C₁₆H₈NO₄+

SMILES:

[o+]1c-2c(cc3cc([N+](=O)[O-])ccc13)C(=O)c1c-2cccc1

InChI:

InChI=1/C16H8NO4/c18-15-11-3-1-2-4-12(11)16-13(15)8-9-7-10(17(19)20)5-6-14(9)21-16/h1-8H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.729 kcal/mol

Physical Properties
Molecular Weight: 278.243 g/mol	logS: -6.71718	SlogP: 3.8335	Reactive groups: 0

Topological Properties
Globularity: 6.71017e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.10023	Sterimol/B3: 2.80835
Sterimol/B4: 6.3099	Sterimol/L: 15.6964

Surface and Volume Properties
Accessible surface: 472.053	Positive charged surface: 204.487	Negative charged surface: 255.889	Volume: 238.625
Hydrophobic surface: 322.876	Hydrophilic surface: 149.177

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.