FDA-ZINC08101141

MMsINC code: MMs01727679

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=210.705 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: 0.175702
• Sterimol/B1: 2.57243
• Sterimol/B2: 4.7769
• Sterimol/B3: 5.05644
• Sterimol/B4: 9.63726
• Sterimol/L: 15.8595

Surface and Volume Properties

• Accessible surface: 696.422
• Positive charged surface: 580.859
• Negative charged surface: 115.563
• Volume: 416.25
• Hydrophobic surface: 258.343
• Hydrophilic surface: 438.079

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