MMsINC Database Search


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MMsINC code: MMs02852688

Type: Neutral
Formula: C₂₂H₂₀N₂O₅

SMILES:

O(CC(OC(=O)c1cccnc1)COC(=O)c1cccnc1)c1ccccc1C

InChI:

InChI=1/C22H20N2O5/c1-16-6-2-3-9-20(16)27-14-19(29-22(26)18-8-5-11-24-13-18)15-28-21(25)17-7-4-10-23-12-17/h2-13,19H,14-15H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.962 kcal/mol

Physical Properties
Molecular Weight: 392.411 g/mol	logS: -3.43159	SlogP: 3.24642	Reactive groups: 0

Topological Properties
Globularity: 0.130628	Sterimol/B1: 2.30063	Sterimol/B2: 4.04631	Sterimol/B3: 6.34228
Sterimol/B4: 9.69264	Sterimol/L: 18.1494

Surface and Volume Properties
Accessible surface: 693.493	Positive charged surface: 454.296	Negative charged surface: 239.197	Volume: 371.875
Hydrophobic surface: 596.663	Hydrophilic surface: 96.83

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.