MMsINC Database Search


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MMsINC code: MMs00260663

Type: Neutral
Formula: C₂₀H₁₂N₂O₈

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)c1cc(OC(=O)c2ccc([N+](=O)[O-])
cc2)ccc1

InChI:

InChI=1/C20H12N2O8/c23-19(13-4-8-15(9-5-13)21(25)26)29-17-2-1-3-18(12-17)30-20(24)14-6-10-16(11-7-14)22(27)28/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.346 kcal/mol

Physical Properties
Molecular Weight: 408.322 g/mol	logS: -7.19346	SlogP: 3.9414	Reactive groups: 0

Topological Properties
Globularity: 0.0541827	Sterimol/B1: 2.50955	Sterimol/B2: 3.53274	Sterimol/B3: 3.98569
Sterimol/B4: 8.91558	Sterimol/L: 20.263

Surface and Volume Properties
Accessible surface: 662.524	Positive charged surface: 272.434	Negative charged surface: 390.091	Volume: 339.875
Hydrophobic surface: 437.291	Hydrophilic surface: 225.233

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.