MMsINC Database Search


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MMsINC code: MMs01801172

Type: Neutral
Formula: C₂₂H₂₂N₂O₆

SMILES:

O(C)c1cc(ccc1OC)\C(=N\OC(=O)C)\c1nccc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C22H22N2O6/c1-13(25)30-24-21(15-6-7-17(26-2)18(11-15)27-3)22-16-12-20(29-5)19(28-4)10-14(16)8-9-23-22/h6-12H,1-5H3/b24-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.457 kcal/mol

Physical Properties
Molecular Weight: 410.426 g/mol	logS: -4.96256	SlogP: 3.5847	Reactive groups: 0

Topological Properties
Globularity: 0.252394	Sterimol/B1: 2.28206	Sterimol/B2: 4.99677	Sterimol/B3: 6.92233
Sterimol/B4: 10.606	Sterimol/L: 15.6335

Surface and Volume Properties
Accessible surface: 695.238	Positive charged surface: 529.357	Negative charged surface: 160.173	Volume: 383.25
Hydrophobic surface: 601.982	Hydrophilic surface: 93.256

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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.