MMsINC Database Search


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MMsINC code: MMs02558207

Type: Neutral
Formula: C₂₂H₁₅NO₅

SMILES:

O\1c2c(ccc(OC(=O)c3cccnc3)c2)C(=O)/C/1=C\c1ccc(OC)cc1

InChI:

InChI=1/C22H15NO5/c1-26-16-6-4-14(5-7-16)11-20-21(24)18-9-8-17(12-19(18)28-20)27-22(25)15-3-2-10-23-13-15/h2-13H,1H3/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.93 kcal/mol

Physical Properties
Molecular Weight: 373.364 g/mol	logS: -5.45479	SlogP: 3.9256	Reactive groups: 1

Topological Properties
Globularity: 0.0273426	Sterimol/B1: 3.54783	Sterimol/B2: 3.58978	Sterimol/B3: 3.62491
Sterimol/B4: 4.91094	Sterimol/L: 22.5753

Surface and Volume Properties
Accessible surface: 640.095	Positive charged surface: 411.542	Negative charged surface: 228.553	Volume: 338.75
Hydrophobic surface: 557.911	Hydrophilic surface: 82.184

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.