FDA-ZINC08101125

MMsINC code: MMs01727651

• Type: Neutral
• Formula: C₂₀H₄₁N₅O₇
• SMILES: O1C(OC2C(O)C(OC3OCC(O)(C)C(NC)C3O)C(N)CC2N)C(N)CCC1C(N)C
• InChI: InChI=1/C20H41N5O7/c1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19/h8-19,25-28H,4-7,21-24H2,1-3H3/t8-,9+,10-,11+,12-,13-,14-,15-,16+,17+,18+,19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=176.083 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 463.576 g/mol
• logS: 0.44643
• SlogP: -3.5882
• Reactive groups: 0

Topological Properties

• Globularity: 0.301866
• Sterimol/B1: 2.61818
• Sterimol/B2: 3.5306
• Sterimol/B3: 6.98499
• Sterimol/B4: 8.43309
• Sterimol/L: 14.2597

Surface and Volume Properties

• Accessible surface: 660.149
• Positive charged surface: 571.773
• Negative charged surface: 88.3755
• Volume: 435.375
• Hydrophobic surface: 367.925
• Hydrophilic surface: 292.224

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 12
• 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