NCID-ZINC05085736

MMsINC code: MMs02439026

• Type: Neutral
• Formula: C₁₇H₂₅N₃O₇
• SMILES: O1C(COC(=O)CCC)C(OC(=O)CCC)C(O)C1N1C=CC(=NC1=O)N
• InChI: InChI=1/C17H25N3O7/c1-3-5-12(21)25-9-10-15(27-13(22)6-4-2)14(23)16(26-10)20-8-7-11(18)19-17(20)24/h7-8,10,14-16,23H,3-6,9H2,1-2H3,(H2,18,19,24)/t10-,14-,15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=62.4364 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.401 g/mol
• logS: -2.74253
• SlogP: 0.4339
• Reactive groups: 1

Topological Properties

• Globularity: 0.130416
• Sterimol/B1: 3.35587
• Sterimol/B2: 5.61146
• Sterimol/B3: 5.77737
• Sterimol/B4: 6.5
• Sterimol/L: 17.6583

Surface and Volume Properties

• Accessible surface: 658.149
• Positive charged surface: 466.193
• Negative charged surface: 191.956
• Volume: 347.875
• Hydrophobic surface: 392.132
• Hydrophilic surface: 266.017

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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