FDA-ZINC08101192

MMsINC code: MMs01727739

• Type: Neutral
• Formula: C₁₈H₃₇N₅O₉
• SMILES: O1C(CO)C(O)C(N)C(O)C1OC1C(O)C(OC2OC(CN)C(O)CC2N)C(N)CC1N
• InChI: InChI=1/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14+,15+,16-,17-,18-/m1/s1

Potential Energy
Epot(MMFF94)=184.889 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 467.52 g/mol
• logS: 1.78328
• SlogP: -6.2958
• Reactive groups: 0

Topological Properties

• Globularity: 0.185317
• Sterimol/B1: 2.57211
• Sterimol/B2: 4.80125
• Sterimol/B3: 5.03038
• Sterimol/B4: 9.65813
• Sterimol/L: 15.2144

Surface and Volume Properties

• Accessible surface: 683.464
• Positive charged surface: 575.073
• Negative charged surface: 108.39
• Volume: 415.5
• Hydrophobic surface: 281.663
• Hydrophilic surface: 401.801

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 14

Drug- and Lead-like Properties

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