MMsINC Database Search


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MMsINC code: MMs03549413

Type: Neutral
Formula: C₂₀H₁₆N₂O₆

SMILES:

O(Cc1cc(ccc1)COc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H16N2O6/c23-21(24)17-4-8-19(9-5-17)27-13-15-2-1-3-16(12-15)14-28-20-10-6-18(7-11-20)22(25)26/h1-12H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.765 kcal/mol

Physical Properties
Molecular Weight: 380.356 g/mol	logS: -6.6019	SlogP: 5.1938	Reactive groups: 0

Topological Properties
Globularity: 0.0528278	Sterimol/B1: 2.39163	Sterimol/B2: 2.59068	Sterimol/B3: 4.48257
Sterimol/B4: 8.65918	Sterimol/L: 20.3598

Surface and Volume Properties
Accessible surface: 649.705	Positive charged surface: 288.063	Negative charged surface: 361.641	Volume: 337.125
Hydrophobic surface: 470.395	Hydrophilic surface: 179.31

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.