FDA-ZINC08101135

MMsINC code: MMs01727667

• Type: Neutral
• Formula: C₁₈H₃₆N₄O₁₁
• SMILES: O1C(CN)C(O)C(O)C(O)C1OC1C(O)C(OC2OC(CO)C(O)C(N)C2O)C(N)CC1N
• InChI: InChI=1/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5-,6+,7+,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-/m1/s1

Potential Energy
Epot(MMFF94)=196.408 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 484.503 g/mol
• logS: 2.08149
• SlogP: -7.2914
• Reactive groups: 0

Topological Properties

• Globularity: 0.178295
• Sterimol/B1: 3.02625
• Sterimol/B2: 3.22749
• Sterimol/B3: 6.45071
• Sterimol/B4: 8.94982
• Sterimol/L: 15.7714

Surface and Volume Properties

• Accessible surface: 702.598
• Positive charged surface: 576.596
• Negative charged surface: 126.002
• Volume: 419.5
• Hydrophobic surface: 258.548
• Hydrophilic surface: 444.05

Pharmacophoric Properties

• Hydrogen bond donors: 11
• Hydrogen bond acceptors: 15
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 15

Drug- and Lead-like Properties

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