MMsINC Database Search


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MMsINC code: MMs01318099

Type: Neutral
Formula: C₂₂H₁₆N₂O₆

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(OCC(=O)Nc1cc([N+](=O)[O-])ccc1)=O

InChI:

InChI=1/C22H16N2O6/c25-20(23-14-6-5-7-15(12-14)24(27)28)13-29-22(26)21-16-8-1-3-10-18(16)30-19-11-4-2-9-17(19)21/h1-12,21H,13H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.517 kcal/mol

Physical Properties
Molecular Weight: 404.378 g/mol	logS: -6.80615	SlogP: 4.0143	Reactive groups: 0

Topological Properties
Globularity: 0.0317281	Sterimol/B1: 2.43569	Sterimol/B2: 2.63785	Sterimol/B3: 3.78129
Sterimol/B4: 9.25497	Sterimol/L: 19.6068

Surface and Volume Properties
Accessible surface: 657.404	Positive charged surface: 336.39	Negative charged surface: 321.015	Volume: 354.625
Hydrophobic surface: 508.089	Hydrophilic surface: 149.315

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.