MMsINC Database Search


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MMsINC code: MMs02012331

Type: Neutral
Formula: C₂₃H₂₂N₂O₅

SMILES:

O(C)c1ccccc1NC(=O)c1ccc(OCC(=O)Nc2ccc(OC)cc2)cc1

InChI:

InChI=1/C23H22N2O5/c1-28-18-13-9-17(10-14-18)24-22(26)15-30-19-11-7-16(8-12-19)23(27)25-20-5-3-4-6-21(20)29-2/h3-14H,15H2,1-2H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.862 kcal/mol

Physical Properties
Molecular Weight: 406.438 g/mol	logS: -5.50244	SlogP: 3.9736	Reactive groups: 0

Topological Properties
Globularity: 0.0104058	Sterimol/B1: 2.54337	Sterimol/B2: 3.54553	Sterimol/B3: 4.88113
Sterimol/B4: 5.7475	Sterimol/L: 24.799

Surface and Volume Properties
Accessible surface: 728.671	Positive charged surface: 474.322	Negative charged surface: 254.349	Volume: 384.375
Hydrophobic surface: 624.161	Hydrophilic surface: 104.51

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.