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MMsINC code: MMs01963506

Type: Neutral
Formula: C₁₆H₁₇N₃O₆

SMILES:

Oc1ccc(cc1)CC(N\C=C/1\C(=O)N(C)C(=O)NC\1=O)C(OC)=O

InChI:

InChI=1/C16H17N3O6/c1-19-14(22)11(13(21)18-16(19)24)8-17-12(15(23)25-2)7-9-3-5-10(20)6-4-9/h3-6,8,12,17,20H,7H2,1-2H3,(H,18,21,24)/b11-8-/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6371 kcal/mol

Physical Properties
Molecular Weight: 347.327 g/mol	logS: -2.34649	SlogP: -0.34203	Reactive groups: 0

Topological Properties
Globularity: 0.175773	Sterimol/B1: 2.25675	Sterimol/B2: 6.37974	Sterimol/B3: 6.74923
Sterimol/B4: 7.21575	Sterimol/L: 13.3165

Surface and Volume Properties
Accessible surface: 582.338	Positive charged surface: 394.479	Negative charged surface: 187.858	Volume: 306.125
Hydrophobic surface: 359.942	Hydrophilic surface: 222.396

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

MMs01963507
IBS-ZINC06664198