MMsINC Database Search


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MMsINC code: MMs00517293

Type: Neutral
Formula: C₂₂H₁₅NO₇

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(cc1)C(OCC(=O)c1ccccc1)=O

InChI:

InChI=1/C22H15NO7/c24-20(15-4-2-1-3-5-15)14-29-21(25)16-8-12-19(13-9-16)30-22(26)17-6-10-18(11-7-17)23(27)28/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.988 kcal/mol

Physical Properties
Molecular Weight: 405.362 g/mol	logS: -6.77015	SlogP: 3.8537	Reactive groups: 0

Topological Properties
Globularity: 0.0173955	Sterimol/B1: 3.39547	Sterimol/B2: 3.57414	Sterimol/B3: 3.87835
Sterimol/B4: 4.52121	Sterimol/L: 24.3518

Surface and Volume Properties
Accessible surface: 688.417	Positive charged surface: 323.705	Negative charged surface: 364.712	Volume: 356.875
Hydrophobic surface: 499.476	Hydrophilic surface: 188.941

Pharmacophoric Properties
Hydrogen bond donors: 0	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.