NCID-ZINC05208931

MMsINC code: MMs02449403

• Type: Neutral
• Formula: C₁₈H₃₀N₄O₁₁
• SMILES: O1C(CO)C(O)C(O)C1N1CCC(OC2NC(=O)N(CC2)C2OC(CO)C(O)C2O)NC1=O
• InChI: InChI=1/C18H30N4O11/c23-5-7-11(25)13(27)15(31-7)21-3-1-9(19-17(21)29)33-10-2-4-22(18(30)20-10)16-14(28)12(26)8(6-24)32-16/h7-16,23-28H,1-6H2,(H,19,29)(H,20,30)/t7-,8-,9+,10+,11+,12+,13+,14+,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=65.2108 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.455 g/mol
• logS: 0.85936
• SlogP: -4.6362
• Reactive groups: 0

Topological Properties

• Globularity: 0.0507143
• Sterimol/B1: 2.33721
• Sterimol/B2: 3.60714
• Sterimol/B3: 4.96271
• Sterimol/B4: 6.19351
• Sterimol/L: 21.2275

Surface and Volume Properties

• Accessible surface: 727.976
• Positive charged surface: 575.76
• Negative charged surface: 152.216
• Volume: 400.5
• Hydrophobic surface: 372.943
• Hydrophilic surface: 355.033

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0