NCID-ZINC04984373

MMsINC code: MMs02424284

• Type: Neutral
• Formula: C₂₁H₃₁N₃O₈
• SMILES: O1C(COC(=O)CCC)C(OC(=O)CCC)C(OC(=O)CCC)C1N1C=CC(=NC1=O)N
• InChI: InChI=1/C21H31N3O8/c1-4-7-15(25)29-12-13-18(31-16(26)8-5-2)19(32-17(27)9-6-3)20(30-13)24-11-10-14(22)23-21(24)28/h10-11,13,18-20H,4-9,12H2,1-3H3,(H2,22,23,28)/t13-,18-,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=60.9498 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 453.492 g/mol
• logS: -4.07759
• SlogP: 1.7849
• Reactive groups: 1

Topological Properties

• Globularity: 0.198306
• Sterimol/B1: 3.27436
• Sterimol/B2: 4.28261
• Sterimol/B3: 6.80528
• Sterimol/B4: 9.82174
• Sterimol/L: 20.1235

Surface and Volume Properties

• Accessible surface: 777.395
• Positive charged surface: 555.97
• Negative charged surface: 221.426
• Volume: 422
• Hydrophobic surface: 500.576
• Hydrophilic surface: 276.819

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 1
• Oprea's lead like rule: 0