MMsINC Database Search


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MMsINC code: MMs02852687

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.802 kcal/mol

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

Topological Properties
Globularity: 0.13179	Sterimol/B1: 2.16624	Sterimol/B2: 2.99932	Sterimol/B3: 6.03339
Sterimol/B4: 10.2868	Sterimol/L: 18.2661

Surface and Volume Properties
Accessible surface: 692.723	Positive charged surface: 454.942	Negative charged surface: 237.781	Volume: 370.5
Hydrophobic surface: 599.174	Hydrophilic surface: 93.549

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.