MMsINC Database Search


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MMsINC code: MMs01550100

Type: Neutral
Formula: C₂₂H₁₈N₂O₆

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C(OCC(=O)Nc1ccc([N+](=O)[O-])cc1)=O

InChI:

InChI=1/C22H18N2O6/c25-21(23-18-9-11-19(12-10-18)24(27)28)15-30-22(26)17-7-4-8-20(13-17)29-14-16-5-2-1-3-6-16/h1-13H,14-15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.936 kcal/mol

Physical Properties
Molecular Weight: 406.394 g/mol	logS: -6.37155	SlogP: 4.2357	Reactive groups: 0

Topological Properties
Globularity: 0.0172748	Sterimol/B1: 2.95756	Sterimol/B2: 3.58767	Sterimol/B3: 3.72758
Sterimol/B4: 5.82417	Sterimol/L: 24.5903

Surface and Volume Properties
Accessible surface: 708.914	Positive charged surface: 361.398	Negative charged surface: 347.516	Volume: 368.375
Hydrophobic surface: 529.608	Hydrophilic surface: 179.306

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.