FDA-ZINC08101140

MMsINC code: MMs01727677

• Type: Neutral
• Formula: C₁₈H₃₆N₄O₁₁
• SMILES: O1C(CO)C(O)C(O)C(N)C1OC1C(O)C(OC2OC(CO)C(O)C(N)C2O)C(N)CC1N
• InChI: InChI=1/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9+,10+,11+,12-,13+,14-,15-,16+,17+,18+/m0/s1

Potential Energy
Epot(MMFF94)=216.688 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: 0.170686
• Sterimol/B1: 2.6056
• Sterimol/B2: 3.23668
• Sterimol/B3: 6.21019
• Sterimol/B4: 9.09825
• Sterimol/L: 15.7464

Surface and Volume Properties

• Accessible surface: 676.488
• Positive charged surface: 563.757
• Negative charged surface: 112.731
• Volume: 417.75
• Hydrophobic surface: 265.923
• Hydrophilic surface: 410.565

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