FDA-ZINC08101133

MMsINC code: MMs01727663

• 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)=201.418 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: 0.18417
• Sterimol/B1: 2.57336
• Sterimol/B2: 4.92355
• Sterimol/B3: 4.95347
• Sterimol/B4: 9.55028
• Sterimol/L: 16.287

Surface and Volume Properties

• Accessible surface: 702.811
• Positive charged surface: 589.033
• Negative charged surface: 113.778
• Volume: 418.625
• Hydrophobic surface: 257.972
• Hydrophilic surface: 444.839

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