MMsINC Database Search


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MMsINC code: MMs00226785

Type: Neutral
Formula: C₂₂H₁₇NO₆

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C(=O)COC(=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C22H17NO6/c24-21(15-29-22(25)19-8-4-5-9-20(19)23(26)27)17-10-12-18(13-11-17)28-14-16-6-2-1-3-7-16/h1-13H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.277 kcal/mol

Physical Properties
Molecular Weight: 391.379 g/mol	logS: -6.47437	SlogP: 4.4799	Reactive groups: 0

Topological Properties
Globularity: 0.0241571	Sterimol/B1: 3.30879	Sterimol/B2: 3.52189	Sterimol/B3: 4.46405
Sterimol/B4: 4.82849	Sterimol/L: 22.7948

Surface and Volume Properties
Accessible surface: 677.11	Positive charged surface: 336.439	Negative charged surface: 340.671	Volume: 353.625
Hydrophobic surface: 533.829	Hydrophilic surface: 143.281

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.