FDA-ZINC08101137

MMsINC code: MMs01727671

• Type: Neutral
• Formula: C₁₈H₃₇N₅O₁₀
• SMILES: O1C(CN)C(O)C(O)C(N)C1OC1C(O)C(OC2OC(CO)C(O)C(N)C2O)C(N)CC1N
• InChI: InChI=1/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5-,6+,7+,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-/m1/s1

Potential Energy
Epot(MMFF94)=204.172 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.519 g/mol
• logS: 2.18759
• SlogP: -7.325
• Reactive groups: 0

Topological Properties

• Globularity: 0.174814
• Sterimol/B1: 2.57355
• Sterimol/B2: 4.89344
• Sterimol/B3: 4.98713
• Sterimol/B4: 9.60702
• Sterimol/L: 15.8703

Surface and Volume Properties

• Accessible surface: 696.999
• Positive charged surface: 588.823
• Negative charged surface: 108.177
• Volume: 425
• Hydrophobic surface: 255.227
• Hydrophilic surface: 441.772

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