MMsINC Database Search


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MMsINC code: MMs03137571

Type: Neutral
Formula: C₂₂H₂₈N₂O₆

SMILES:

O(CCCCCCCCCCOc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C22H28N2O6/c25-23(26)19-9-13-21(14-10-19)29-17-7-5-3-1-2-4-6-8-18-30-22-15-11-20(12-16-22)24(27)28/h9-16H,1-8,17-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6878 kcal/mol

Physical Properties
Molecular Weight: 416.474 g/mol	logS: -7.7284	SlogP: 6.0816	Reactive groups: 0

Topological Properties
Globularity: 0.0050673	Sterimol/B1: 2.37446	Sterimol/B2: 2.37647	Sterimol/B3: 3.05678
Sterimol/B4: 5.08206	Sterimol/L: 29.3712

Surface and Volume Properties
Accessible surface: 783.206	Positive charged surface: 451.153	Negative charged surface: 332.052	Volume: 397.5
Hydrophobic surface: 603.89	Hydrophilic surface: 179.316

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.