MMsINC Database Search


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MMsINC code: MMs00676862

Type: Neutral
Formula: C₂₁H₁₆N₂O₆

SMILES:

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

InChI:

InChI=1/C21H16N2O6/c1-14(24)22-16-4-10-20(11-5-16)29-21(25)15-2-8-18(9-3-15)28-19-12-6-17(7-13-19)23(26)27/h2-13H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.098 kcal/mol

Physical Properties
Molecular Weight: 392.367 g/mol	logS: -6.28133	SlogP: 4.5647	Reactive groups: 0

Topological Properties
Globularity: 0.0250466	Sterimol/B1: 3.37492	Sterimol/B2: 3.963	Sterimol/B3: 4.00668
Sterimol/B4: 5.83172	Sterimol/L: 21.9214

Surface and Volume Properties
Accessible surface: 667.598	Positive charged surface: 335.796	Negative charged surface: 331.802	Volume: 350.125
Hydrophobic surface: 502.481	Hydrophilic surface: 165.117

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.