MMsINC Database Search


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MMsINC code: MMs02575360

Type: Neutral
Formula: C₂₂H₁₈N₂O₆

SMILES:

O(c1ccc(NC(=O)COC(=O)c2cccc([N+](=O)[O-])c2C)cc1)c1ccccc1

InChI:

InChI=1/C22H18N2O6/c1-15-19(8-5-9-20(15)24(27)28)22(26)29-14-21(25)23-16-10-12-18(13-11-16)30-17-6-3-2-4-7-17/h2-13H,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.529 kcal/mol

Physical Properties
Molecular Weight: 406.394 g/mol	logS: -6.49645	SlogP: 4.49102	Reactive groups: 0

Topological Properties
Globularity: 0.0358368	Sterimol/B1: 2.79632	Sterimol/B2: 3.45657	Sterimol/B3: 4.94467
Sterimol/B4: 5.93733	Sterimol/L: 21.7884

Surface and Volume Properties
Accessible surface: 681.145	Positive charged surface: 359.941	Negative charged surface: 321.204	Volume: 367.875
Hydrophobic surface: 533.506	Hydrophilic surface: 147.639

Pharmacophoric Properties
Hydrogen bond donors: 1	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.