FDA-ZINC08101123

MMsINC code: MMs01727647

• 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)=174.499 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: 0.203298
• Sterimol/B1: 2.79866
• Sterimol/B2: 4.48901
• Sterimol/B3: 6.27239
• Sterimol/B4: 6.58726
• Sterimol/L: 15.9737

Surface and Volume Properties

• Accessible surface: 688.864
• Positive charged surface: 579.458
• Negative charged surface: 109.406
• Volume: 437.75
• Hydrophobic surface: 402.453
• Hydrophilic surface: 286.411

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