MMsINC Database Search


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MMsINC code: MMs01715802

Type: Neutral
Formula: C₂₂H₂₀N₂O₆

SMILES:

o1c(ccc1C(OCC(=O)c1cc(n(c1C)C1CC1)C)=O)-c1ccc([N+](=O)[O-])c
c1

InChI:

InChI=1/C22H20N2O6/c1-13-11-18(14(2)23(13)16-7-8-16)19(25)12-29-22(26)21-10-9-20(30-21)15-3-5-17(6-4-15)24(27)28/h3-6,9-11,16H,7-8,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.631 kcal/mol

Physical Properties
Molecular Weight: 408.41 g/mol	logS: -6.31923	SlogP: 4.74324	Reactive groups: 0

Topological Properties
Globularity: 0.00872706	Sterimol/B1: 2.63328	Sterimol/B2: 3.36637	Sterimol/B3: 3.89812
Sterimol/B4: 7.68292	Sterimol/L: 21.6658

Surface and Volume Properties
Accessible surface: 700.683	Positive charged surface: 370.443	Negative charged surface: 330.241	Volume: 377.625
Hydrophobic surface: 501.712	Hydrophilic surface: 198.971

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.