FDA-ZINC08101074

MMsINC code: MMs01727575

• Type: Neutral
• Formula: C₁₈H₃₇N₅O₈
• SMILES: O1C(CO)C(O)C(N)C(O)C1OC1C(O)C(OC2OC(CCC2N)CN)C(N)CC1N
• InChI: InChI=1/C18H37N5O8/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18/h6-18,24-27H,1-5,19-23H2/t6-,7-,8+,9-,10-,11+,12+,13+,14+,15+,16-,17+,18+/m0/s1

Potential Energy
Epot(MMFF94)=177.669 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 451.521 g/mol
• logS: 1.37897
• SlogP: -5.2666
• Reactive groups: 0

Topological Properties

• Globularity: 0.245759
• Sterimol/B1: 3.04233
• Sterimol/B2: 3.64088
• Sterimol/B3: 6.7431
• Sterimol/B4: 8.47859
• Sterimol/L: 14.5063

Surface and Volume Properties

• Accessible surface: 635.787
• Positive charged surface: 547.513
• Negative charged surface: 88.2743
• Volume: 406.875
• Hydrophobic surface: 290.39
• Hydrophilic surface: 345.397

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 13

Drug- and Lead-like Properties

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