NCID-ZINC06040228

MMsINC code: MMs02518468

• Type: Neutral
• Formula: C₁₇H₂₁N₃O₆
• SMILES: O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NCc1ccc(OC)cc1
• InChI: InChI=1/C17H21N3O6/c1-25-11-4-2-10(3-5-11)8-18-13-6-7-20(17(24)19-13)16-15(23)14(22)12(9-21)26-16/h2-7,12,14-16,21-23H,8-9H2,1H3,(H,18,19,24)/t12-,14+,15+,16+/m0/s1

Potential Energy
Epot(MMFF94)=97.8238 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.37 g/mol
• logS: -1.7847
• SlogP: -0.162
• Reactive groups: 0

Topological Properties

• Globularity: 0.0428559
• Sterimol/B1: 3.25993
• Sterimol/B2: 4.15568
• Sterimol/B3: 4.4663
• Sterimol/B4: 5.43614
• Sterimol/L: 19.2777

Surface and Volume Properties

• Accessible surface: 622.446
• Positive charged surface: 428.933
• Negative charged surface: 193.513
• Volume: 324.5
• Hydrophobic surface: 389.79
• Hydrophilic surface: 232.656

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1