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MMsINC code: MMs00257122

Type: Neutral
Formula: C₁₈H₂₂N₂O₆

SMILES:

O(C(=O)c1cnc2c(cc(cc2)C(OC)=O)c1NCCOCCO)CC

InChI:

InChI=1/C18H22N2O6/c1-3-26-18(23)14-11-20-15-5-4-12(17(22)24-2)10-13(15)16(14)19-6-8-25-9-7-21/h4-5,10-11,21H,3,6-9H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.765 kcal/mol

Physical Properties
Molecular Weight: 362.382 g/mol	logS: -2.80065	SlogP: 1.6189	Reactive groups: 0

Topological Properties
Globularity: 0.0267822	Sterimol/B1: 2.10925	Sterimol/B2: 2.67732	Sterimol/B3: 3.2691
Sterimol/B4: 9.70164	Sterimol/L: 17.5819

Surface and Volume Properties
Accessible surface: 653.637	Positive charged surface: 517.962	Negative charged surface: 130.25	Volume: 338.75
Hydrophobic surface: 483.801	Hydrophilic surface: 169.836

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.