MMsINC Database Search


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MMsINC code: MMs00346683

Type: Neutral
Formula: C₂₂H₂₂N₂O₆

SMILES:

O(C)c1cc(C(=O)c2nccc3c2cc(OC)c(OC)c3)c(NC(=O)C)cc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.028 kcal/mol

Physical Properties
Molecular Weight: 410.426 g/mol	logS: -4.64132	SlogP: 3.4586	Reactive groups: 0

Topological Properties
Globularity: 0.0131406	Sterimol/B1: 2.06607	Sterimol/B2: 2.22196	Sterimol/B3: 3.14532
Sterimol/B4: 11.1779	Sterimol/L: 18.7039

Surface and Volume Properties
Accessible surface: 654.799	Positive charged surface: 509.434	Negative charged surface: 134.242	Volume: 376.625
Hydrophobic surface: 561.633	Hydrophilic surface: 93.166

Pharmacophoric Properties
Hydrogen bond donors: 1	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.