MMsINC Database Search


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MMsINC code: MMs01782446

Type: Neutral
Formula: C₂₂H₂₁NO₆

SMILES:

O1c2c(ccc(OC(=O)CCNC(OCc3ccccc3)=O)c2)C(=CC1=O)CC

InChI:

InChI=1/C22H21NO6/c1-2-16-12-21(25)29-19-13-17(8-9-18(16)19)28-20(24)10-11-23-22(26)27-14-15-6-4-3-5-7-15/h3-9,12-13H,2,10-11,14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9317 kcal/mol

Physical Properties
Molecular Weight: 395.411 g/mol	logS: -5.86199	SlogP: 3.8873	Reactive groups: 0

Topological Properties
Globularity: 0.018608	Sterimol/B1: 2.78276	Sterimol/B2: 2.93972	Sterimol/B3: 3.86247
Sterimol/B4: 6.87035	Sterimol/L: 23.4117

Surface and Volume Properties
Accessible surface: 704.514	Positive charged surface: 422.645	Negative charged surface: 281.868	Volume: 369.5
Hydrophobic surface: 513.629	Hydrophilic surface: 190.885

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.