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MMsINC code: MMs00435893

Type: Neutral
Formula: C₁₇H₂₀N₂O₅

SMILES:

o1cccc1C(=O)NCCCNC(=O)c1cc(OC)cc(OC)c1

InChI:

InChI=1/C17H20N2O5/c1-22-13-9-12(10-14(11-13)23-2)16(20)18-6-4-7-19-17(21)15-5-3-8-24-15/h3,5,8-11H,4,6-7H2,1-2H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6004 kcal/mol

Physical Properties
Molecular Weight: 332.356 g/mol	logS: -3.52558	SlogP: 1.8467	Reactive groups: 0

Topological Properties
Globularity: 0.00610352	Sterimol/B1: 2.37542	Sterimol/B2: 2.37585	Sterimol/B3: 3.64111
Sterimol/B4: 6.61318	Sterimol/L: 21.3547

Surface and Volume Properties
Accessible surface: 630.221	Positive charged surface: 433.074	Negative charged surface: 197.148	Volume: 317
Hydrophobic surface: 505.973	Hydrophilic surface: 124.248

Pharmacophoric Properties
Hydrogen bond donors: 2	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.