MMsINC Database Search


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MMsINC code: MMs01302366

Type: Neutral
Formula: C₁₆H₁₂N₂O₈

SMILES:

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

InChI:

InChI=1/C16H12N2O8/c19-15(25-13-5-1-11(2-6-13)17(21)22)9-10-16(20)26-14-7-3-12(4-8-14)18(23)24/h1-8H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.386 kcal/mol

Physical Properties
Molecular Weight: 360.278 g/mol	logS: -5.21584	SlogP: 2.7942	Reactive groups: 0

Topological Properties
Globularity: 0.0208072	Sterimol/B1: 2.41657	Sterimol/B2: 2.74396	Sterimol/B3: 3.18206
Sterimol/B4: 4.80893	Sterimol/L: 21.4485

Surface and Volume Properties
Accessible surface: 598.065	Positive charged surface: 257.578	Negative charged surface: 340.487	Volume: 299.375
Hydrophobic surface: 370.325	Hydrophilic surface: 227.74

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.