MMsINC Database Search


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MMsINC code: MMs01674331

Type: Neutral
Formula: C₂₂H₂₀N₂O₆

SMILES:

o1c(ccc1\C=C\C(=O)c1c(C)c([nH]c1C)C(OCC)=O)-c1cc([N+](=O)[O-
])ccc1

InChI:

InChI=1/C22H20N2O6/c1-4-29-22(26)21-13(2)20(14(3)23-21)18(25)10-8-17-9-11-19(30-17)15-6-5-7-16(12-15)24(27)28/h5-12,23H,4H2,1-3H3/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5183 kcal/mol

Physical Properties
Molecular Weight: 408.41 g/mol	logS: -6.67943	SlogP: 4.87254	Reactive groups: 1

Topological Properties
Globularity: 0.0753357	Sterimol/B1: 4.39418	Sterimol/B2: 4.43305	Sterimol/B3: 4.7664
Sterimol/B4: 8.11352	Sterimol/L: 19.6065

Surface and Volume Properties
Accessible surface: 721.021	Positive charged surface: 385.922	Negative charged surface: 335.099	Volume: 377
Hydrophobic surface: 520.159	Hydrophilic surface: 200.862

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.