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MMsINC code: MMs03862887

Type: Neutral
Formula: C₁₆H₁₇N₃O₆

SMILES:

O(c1ccccc1C(=O)NC(C(O)=O)C)c1nc(OC)cc(OC)n1

InChI:

InChI=1/C16H17N3O6/c1-9(15(21)22)17-14(20)10-6-4-5-7-11(10)25-16-18-12(23-2)8-13(19-16)24-3/h4-9H,1-3H3,(H,17,20)(H,21,22)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5104 kcal/mol

Physical Properties
Molecular Weight: 347.327 g/mol	logS: -3.86465	SlogP: 1.489	Reactive groups: 0

Topological Properties
Globularity: 0.255176	Sterimol/B1: 3.39662	Sterimol/B2: 3.96917	Sterimol/B3: 5.06413
Sterimol/B4: 8.57494	Sterimol/L: 13.804

Surface and Volume Properties
Accessible surface: 580.674	Positive charged surface: 402.456	Negative charged surface: 178.217	Volume: 308.75
Hydrophobic surface: 401.898	Hydrophilic surface: 178.776

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03862888
PUBCHEM-ZINC06795368